MMsINC Database Search


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MMsINC code: MMs02315209

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C)c1ccc(cc1)C(CC(=O)N)C

InChI:

InChI=1/C11H15NO2/c1-8(7-11(12)13)9-3-5-10(14-2)6-4-9/h3-6,8H,7H2,1-2H3,(H2,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9789 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.14599	SlogP: 1.6741	Reactive groups: 0

Topological Properties
Globularity: 0.108091	Sterimol/B1: 1.969	Sterimol/B2: 3.16873	Sterimol/B3: 4.10052
Sterimol/B4: 4.66957	Sterimol/L: 14.0372

Surface and Volume Properties
Accessible surface: 412.1	Positive charged surface: 292.509	Negative charged surface: 119.591	Volume: 199.125
Hydrophobic surface: 281.502	Hydrophilic surface: 130.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.