MMsINC Database Search


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MMsINC code: MMs00918339

Type: Neutral
Formula: C₁₈H₁₄ClNO₅

SMILES:

Clc1ccc(cc1)C(=O)\C=C(\O)/C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C18H14ClNO5/c1-25-18(24)13-4-2-3-5-14(13)20-17(23)16(22)10-15(21)11-6-8-12(19)9-7-11/h2-10,22H,1H3,(H,20,23)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7521 kcal/mol

Physical Properties
Molecular Weight: 359.765 g/mol	logS: -4.98214	SlogP: 3.3899	Reactive groups: 1

Topological Properties
Globularity: 0.0257486	Sterimol/B1: 1.969	Sterimol/B2: 2.44772	Sterimol/B3: 3.88221
Sterimol/B4: 8.69011	Sterimol/L: 18.4705

Surface and Volume Properties
Accessible surface: 605.459	Positive charged surface: 322.648	Negative charged surface: 282.811	Volume: 314.5
Hydrophobic surface: 483.98	Hydrophilic surface: 121.479

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00918340 CHEMDIV-ZINC03901364	MMs00918341 CHEMDIV-ZINC03901364	MMs00918342 CHEMDIV-ZINC03901364
MMs00918343 CHEMDIV-ZINC03901364