MMsINC Database Search


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MMsINC code: MMs02616425

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OC(=O)CC(N)Cc1ccc(cc1)C

InChI:

InChI=1/C11H15NO2/c1-8-2-4-9(5-3-8)6-10(12)7-11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0702 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.46295	SlogP: 1.33949	Reactive groups: 0

Topological Properties
Globularity: 0.0834518	Sterimol/B1: 3.0026	Sterimol/B2: 3.57656	Sterimol/B3: 3.68929
Sterimol/B4: 3.96421	Sterimol/L: 14.1155

Surface and Volume Properties
Accessible surface: 415.578	Positive charged surface: 260.351	Negative charged surface: 155.228	Volume: 199.25
Hydrophobic surface: 283.283	Hydrophilic surface: 132.295

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.