MMsINC Database Search


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MMsINC code: MMs02239634

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

Oc1c2c([nH]cc2C(=O)Cc2ccccc2)c(O)cc1

InChI:

InChI=1/C16H13NO3/c18-12-6-7-13(19)16-15(12)11(9-17-16)14(20)8-10-4-2-1-3-5-10/h1-7,9,17-19H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8228 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.08516	SlogP: 3.00447	Reactive groups: 0

Topological Properties
Globularity: 0.0614581	Sterimol/B1: 3.60664	Sterimol/B2: 3.71984	Sterimol/B3: 3.92256
Sterimol/B4: 5.04001	Sterimol/L: 15.1223

Surface and Volume Properties
Accessible surface: 487.167	Positive charged surface: 283.889	Negative charged surface: 197.345	Volume: 251
Hydrophobic surface: 342.368	Hydrophilic surface: 144.799

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.