MMsINC Database Search


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MMsINC code: MMs03419729

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

Oc1ccc(cc1)CNC(=O)C

InChI:

InChI=1/C9H11NO2/c1-7(11)10-6-8-2-4-9(12)5-3-8/h2-5,12H,6H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8191 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.17642	SlogP: 1.2947	Reactive groups: 0

Topological Properties
Globularity: 0.093046	Sterimol/B1: 2.09961	Sterimol/B2: 3.62038	Sterimol/B3: 3.62285
Sterimol/B4: 4.07795	Sterimol/L: 13.0089

Surface and Volume Properties
Accessible surface: 381.667	Positive charged surface: 235.445	Negative charged surface: 146.222	Volume: 166
Hydrophobic surface: 269.036	Hydrophilic surface: 112.631

Pharmacophoric Properties
Hydrogen bond donors: 2	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.