MMsINC Database Search


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MMsINC code: MMs00086772

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

OC1=C(C(=O)C)C(N(C1=O)c1ccc(O)cc1)c1ccccc1

InChI:

InChI=1/C18H15NO4/c1-11(20)15-16(12-5-3-2-4-6-12)19(18(23)17(15)22)13-7-9-14(21)10-8-13/h2-10,16,21-22H,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9021 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -3.56397	SlogP: 2.9767	Reactive groups: 1

Topological Properties
Globularity: 0.17889	Sterimol/B1: 2.46164	Sterimol/B2: 5.54063	Sterimol/B3: 5.69038
Sterimol/B4: 5.8743	Sterimol/L: 13.608

Surface and Volume Properties
Accessible surface: 505.16	Positive charged surface: 284.073	Negative charged surface: 221.087	Volume: 285.5
Hydrophobic surface: 343.761	Hydrophilic surface: 161.399

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00086773
ASINEX-ZINC00182794