MMsINC Database Search


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MMsINC code: MMs02345835

Type: Neutral
Formula: C₉H₁₃NO

SMILES:

O(Nc1ccccc1CC)C

InChI:

InChI=1/C9H13NO/c1-3-8-6-4-5-7-9(8)10-11-2/h4-7,10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.65 kcal/mol

Physical Properties
Molecular Weight: 151.209 g/mol	logS: -1.93002	SlogP: 2.22227	Reactive groups: 0

Topological Properties
Globularity: 0.0800478	Sterimol/B1: 2.07929	Sterimol/B2: 2.53382	Sterimol/B3: 3.39689
Sterimol/B4: 7.39375	Sterimol/L: 11.055

Surface and Volume Properties
Accessible surface: 368.514	Positive charged surface: 258.966	Negative charged surface: 109.548	Volume: 165.875
Hydrophobic surface: 334.991	Hydrophilic surface: 33.523

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.