MMsINC Database Search


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MMsINC code: MMs02675855

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

OC1CC(N2C(=O)c3c(cccc3)C2=O)CCC1

InChI:

InChI=1/C14H15NO3/c16-10-5-3-4-9(8-10)15-13(17)11-6-1-2-7-12(11)14(15)18/h1-2,6-7,9-10,16H,3-5,8H2/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8485 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -2.68811	SlogP: 1.5861	Reactive groups: 0

Topological Properties
Globularity: 0.106587	Sterimol/B1: 3.70233	Sterimol/B2: 3.90663	Sterimol/B3: 4.04717
Sterimol/B4: 4.40658	Sterimol/L: 13.8584

Surface and Volume Properties
Accessible surface: 453.88	Positive charged surface: 281.926	Negative charged surface: 171.954	Volume: 230.625
Hydrophobic surface: 335.743	Hydrophilic surface: 118.137

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.