MMsINC Database Search


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MMsINC code: MMs02675852

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.841 kcal/mol

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

Topological Properties
Globularity: 0.106569	Sterimol/B1: 3.70305	Sterimol/B2: 3.90654	Sterimol/B3: 4.04466
Sterimol/B4: 4.4063	Sterimol/L: 13.8582

Surface and Volume Properties
Accessible surface: 453.241	Positive charged surface: 281.751	Negative charged surface: 171.49	Volume: 230.625
Hydrophobic surface: 335.451	Hydrophilic surface: 117.79

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.