MMsINC Database Search


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MMsINC code: MMs02341411

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

OC(=O)C(Cc1ccccc1)CN

InChI:

InChI=1/C10H13NO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8774 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -0.86359	SlogP: 0.88857	Reactive groups: 0

Topological Properties
Globularity: 0.112854	Sterimol/B1: 2.47016	Sterimol/B2: 3.7778	Sterimol/B3: 3.94602
Sterimol/B4: 3.94914	Sterimol/L: 12.0519

Surface and Volume Properties
Accessible surface: 379.509	Positive charged surface: 251.501	Negative charged surface: 128.009	Volume: 179
Hydrophobic surface: 258.035	Hydrophilic surface: 121.474

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.