MMsINC Database Search


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MMsINC code: MMs03805495

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

OC(=O)C(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C12H13NO3/c14-11(12(15)16)13-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7H2,(H,13,14)(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5045 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.42771	SlogP: 1.36027	Reactive groups: 0

Topological Properties
Globularity: 0.0816957	Sterimol/B1: 2.42714	Sterimol/B2: 3.04367	Sterimol/B3: 3.37745
Sterimol/B4: 7.31107	Sterimol/L: 12.2283

Surface and Volume Properties
Accessible surface: 415.685	Positive charged surface: 246.091	Negative charged surface: 169.594	Volume: 204.25
Hydrophobic surface: 272.469	Hydrophilic surface: 143.216

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

MMs03805496
PUBCHEM-ZINC06576103