MMsINC Database Search


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MMsINC code: MMs03353253

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

o1cc(cc1Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C13H12O3/c1-15-13(14)11-8-12(16-9-11)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2389 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -3.32111	SlogP: 2.65697	Reactive groups: 0

Topological Properties
Globularity: 0.103201	Sterimol/B1: 2.92449	Sterimol/B2: 3.59825	Sterimol/B3: 4.29065
Sterimol/B4: 4.52522	Sterimol/L: 14.0886

Surface and Volume Properties
Accessible surface: 449.05	Positive charged surface: 273.728	Negative charged surface: 175.321	Volume: 214.125
Hydrophobic surface: 395.295	Hydrophilic surface: 53.755

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.