MMsINC Database Search


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MMsINC code: MMs03806584

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

OC(=O)NCCc1ccccc1

InChI:

InChI=1/C9H11NO2/c11-9(12)10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.23124 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.25697	SlogP: 1.49667	Reactive groups: 0

Topological Properties
Globularity: 0.0785245	Sterimol/B1: 2.98889	Sterimol/B2: 3.57628	Sterimol/B3: 3.61744
Sterimol/B4: 3.61847	Sterimol/L: 13.1735

Surface and Volume Properties
Accessible surface: 374.834	Positive charged surface: 227.899	Negative charged surface: 146.935	Volume: 163
Hydrophobic surface: 248.915	Hydrophilic surface: 125.919

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.