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MMsINC code: MMs02124258

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

OC(=O)C1CC1C(=O)N1CCc2c1cccc2

InChI:

InChI=1/C13H13NO3/c15-12(9-7-10(9)13(16)17)14-6-5-8-3-1-2-4-11(8)14/h1-4,9-10H,5-7H2,(H,16,17)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1797 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -1.52426	SlogP: 1.29637	Reactive groups: 0

Topological Properties
Globularity: 0.0555025	Sterimol/B1: 2.862	Sterimol/B2: 3.52212	Sterimol/B3: 3.87824
Sterimol/B4: 5.05583	Sterimol/L: 14.5872

Surface and Volume Properties
Accessible surface: 449.547	Positive charged surface: 270.425	Negative charged surface: 179.123	Volume: 217.875
Hydrophobic surface: 309.55	Hydrophilic surface: 139.997

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02124259
KEYORGANICS-ZINC04108842