MMsINC Database Search


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MMsINC code: MMs02660197

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O1C(=O)C(CC1C)C(=O)Nc1ccccc1

InChI:

InChI=1/C12H13NO3/c1-8-7-10(12(15)16-8)11(14)13-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,13,14)/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1821 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.42944	SlogP: 1.5767	Reactive groups: 0

Topological Properties
Globularity: 0.0872044	Sterimol/B1: 2.30534	Sterimol/B2: 2.91788	Sterimol/B3: 4.53629
Sterimol/B4: 5.66203	Sterimol/L: 13.0985

Surface and Volume Properties
Accessible surface: 430.071	Positive charged surface: 258.207	Negative charged surface: 171.863	Volume: 209.875
Hydrophobic surface: 313.878	Hydrophilic surface: 116.193

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.