MMsINC Database Search


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MMsINC code: MMs01342545

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O=C1c2c(N(CC(C)C)C1=O)cccc2

InChI:

InChI=1/C12H13NO2/c1-8(2)7-13-10-6-4-3-5-9(10)11(14)12(13)15/h3-6,8H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0945 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.66548	SlogP: 1.8719	Reactive groups: 0

Topological Properties
Globularity: 0.0875222	Sterimol/B1: 2.40067	Sterimol/B2: 4.04857	Sterimol/B3: 4.08435
Sterimol/B4: 5.29571	Sterimol/L: 11.6685

Surface and Volume Properties
Accessible surface: 399.977	Positive charged surface: 232.81	Negative charged surface: 167.167	Volume: 200
Hydrophobic surface: 279.905	Hydrophilic surface: 120.072

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.