MMsINC Database Search


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MMsINC code: MMs02616420

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OC(=O)CC(N)Cc1cc(ccc1)C

InChI:

InChI=1/C11H15NO2/c1-8-3-2-4-9(5-8)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)=32.1455 kcal/mol

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

Topological Properties
Globularity: 0.0878207	Sterimol/B1: 2.36215	Sterimol/B2: 3.24163	Sterimol/B3: 3.53817
Sterimol/B4: 6.03275	Sterimol/L: 13.0016

Surface and Volume Properties
Accessible surface: 415.681	Positive charged surface: 261.266	Negative charged surface: 154.416	Volume: 197.625
Hydrophobic surface: 281.977	Hydrophilic surface: 133.704

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.