MMsINC Database Search


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MMsINC code: MMs00501960

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

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

InChI:

InChI=1/C11H15NO2/c1-2-8-3-5-9(6-4-8)10(12)7-11(13)14/h3-6,10H,2,7,12H2,1H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0335 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.9167	SlogP: 1.81897	Reactive groups: 0

Topological Properties
Globularity: 0.0838682	Sterimol/B1: 2.93889	Sterimol/B2: 3.19316	Sterimol/B3: 3.53113
Sterimol/B4: 3.88599	Sterimol/L: 14.4538

Surface and Volume Properties
Accessible surface: 421.001	Positive charged surface: 270.998	Negative charged surface: 150.003	Volume: 198.75
Hydrophobic surface: 255.969	Hydrophilic surface: 165.032

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.