MMsINC Database Search


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MMsINC code: MMs02616188

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OC(=O)C(N)Cc1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5836 kcal/mol

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

Topological Properties
Globularity: 0.0768234	Sterimol/B1: 2.88219	Sterimol/B2: 3.33799	Sterimol/B3: 3.54851
Sterimol/B4: 4.5982	Sterimol/L: 12.6985

Surface and Volume Properties
Accessible surface: 412.164	Positive charged surface: 255.848	Negative charged surface: 156.316	Volume: 199.625
Hydrophobic surface: 272.948	Hydrophilic surface: 139.216

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.