MMsINC Database Search


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MMsINC code: MMs00006078

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O=C(NCCc1ccccc1)C

InChI:

InChI=1/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5882 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.59984	SlogP: 1.36517	Reactive groups: 0

Topological Properties
Globularity: 0.0641299	Sterimol/B1: 3.20509	Sterimol/B2: 3.42696	Sterimol/B3: 3.61842
Sterimol/B4: 3.61879	Sterimol/L: 13.4868

Surface and Volume Properties
Accessible surface: 390.822	Positive charged surface: 239.762	Negative charged surface: 151.06	Volume: 174.875
Hydrophobic surface: 334.995	Hydrophilic surface: 55.827

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.