MMsINC Database Search


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MMsINC code: MMs00917080

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(CCC)c1cc(ccc1)C(=O)Nc1ccc(OC)cc1C(O)=O

InChI:

InChI=1/C18H19NO5/c1-3-9-24-14-6-4-5-12(10-14)17(20)19-16-8-7-13(23-2)11-15(16)18(21)22/h4-8,10-11H,3,9H2,1-2H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4734 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.95401	SlogP: 3.4345	Reactive groups: 0

Topological Properties
Globularity: 0.0145899	Sterimol/B1: 2.63626	Sterimol/B2: 3.09849	Sterimol/B3: 3.6222
Sterimol/B4: 6.5594	Sterimol/L: 19.8156

Surface and Volume Properties
Accessible surface: 599.195	Positive charged surface: 398.655	Negative charged surface: 200.54	Volume: 309.75
Hydrophobic surface: 447.091	Hydrophilic surface: 152.104

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules

MMs00917081
CHEMDIV-ZINC03892231