MMsINC Database Search


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MMsINC code: MMs02240831

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OC(=O)C(N)Cc1cc(ccc1C)C

InChI:

InChI=1/C11H15NO2/c1-7-3-4-8(2)9(5-7)6-10(12)11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2965 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.05495	SlogP: 1.25781	Reactive groups: 0

Topological Properties
Globularity: 0.0867224	Sterimol/B1: 2.51911	Sterimol/B2: 3.10101	Sterimol/B3: 3.13758
Sterimol/B4: 6.43633	Sterimol/L: 11.8576

Surface and Volume Properties
Accessible surface: 403.527	Positive charged surface: 250.273	Negative charged surface: 153.254	Volume: 197.125
Hydrophobic surface: 275.858	Hydrophilic surface: 127.669

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.