MMsINC Database Search


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MMsINC code: MMs02750627

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

O(c1ccc(cc1)CO)c1nccc(c1)C

InChI:

InChI=1/C13H13NO2/c1-10-6-7-14-13(8-10)16-12-4-2-11(9-15)3-5-12/h2-8,15H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0175 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -2.46565	SlogP: 2.94102	Reactive groups: 0

Topological Properties
Globularity: 0.0569009	Sterimol/B1: 3.2274	Sterimol/B2: 3.22955	Sterimol/B3: 3.41407
Sterimol/B4: 4.44509	Sterimol/L: 15.3286

Surface and Volume Properties
Accessible surface: 454.251	Positive charged surface: 302.948	Negative charged surface: 151.303	Volume: 216.875
Hydrophobic surface: 383.068	Hydrophilic surface: 71.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.