MMsINC Database Search


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MMsINC code: MMs00588975

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

O=C1N(CC(=O)c2ccccc2)C(=O)CC1

InChI:

InChI=1/C12H11NO3/c14-10(9-4-2-1-3-5-9)8-13-11(15)6-7-12(13)16/h1-5H,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2898 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -2.05636	SlogP: 1.0183	Reactive groups: 0

Topological Properties
Globularity: 0.0720292	Sterimol/B1: 3.59051	Sterimol/B2: 3.89979	Sterimol/B3: 3.99465
Sterimol/B4: 3.99958	Sterimol/L: 13.3806

Surface and Volume Properties
Accessible surface: 420.077	Positive charged surface: 228.385	Negative charged surface: 191.693	Volume: 204.125
Hydrophobic surface: 309.291	Hydrophilic surface: 110.786

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.