MMsINC Database Search


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MMsINC code: MMs00023649

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

O(C(=O)c1cc2[nH]ccc2cc1)C

InChI:

InChI=1/C10H9NO2/c1-13-10(12)8-3-2-7-4-5-11-9(7)6-8/h2-6,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8892 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -2.05651	SlogP: 1.9545	Reactive groups: 0

Topological Properties
Globularity: 0.00779944	Sterimol/B1: 2.37463	Sterimol/B2: 2.37548	Sterimol/B3: 3.62858
Sterimol/B4: 4.21653	Sterimol/L: 13.0161

Surface and Volume Properties
Accessible surface: 375.753	Positive charged surface: 231.014	Negative charged surface: 138.08	Volume: 170.5
Hydrophobic surface: 281.794	Hydrophilic surface: 93.959

Pharmacophoric Properties
Hydrogen bond donors: 1	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.