MMsINC Database Search


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MMsINC code: MMs02144303

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O(C(=O)NCc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.29985 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.60783	SlogP: 1.809	Reactive groups: 0

Topological Properties
Globularity: 0.0647311	Sterimol/B1: 2.40084	Sterimol/B2: 3.61723	Sterimol/B3: 3.61987
Sterimol/B4: 3.65974	Sterimol/L: 13.1204

Surface and Volume Properties
Accessible surface: 383.163	Positive charged surface: 262.155	Negative charged surface: 121.008	Volume: 168
Hydrophobic surface: 310.694	Hydrophilic surface: 72.469

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.