MMsINC Database Search


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MMsINC code: MMs02326144

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

Oc1ccccc1CNc1ccccc1O

InChI:

InChI=1/C13H13NO2/c15-12-7-3-1-5-10(12)9-14-11-6-2-4-8-13(11)16/h1-8,14-16H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8566 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -2.22534	SlogP: 2.9763	Reactive groups: 0

Topological Properties
Globularity: 0.107395	Sterimol/B1: 2.37681	Sterimol/B2: 3.23484	Sterimol/B3: 4.59449
Sterimol/B4: 5.17994	Sterimol/L: 14.1789

Surface and Volume Properties
Accessible surface: 440.077	Positive charged surface: 261.142	Negative charged surface: 178.935	Volume: 214.125
Hydrophobic surface: 342.513	Hydrophilic surface: 97.564

Pharmacophoric Properties
Hydrogen bond donors: 3	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.