MMsINC Database Search


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MMsINC code: MMs02378354

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

O=C1CCCCC1N1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C14H13NO3/c16-12-8-4-3-7-11(12)15-13(17)9-5-1-2-6-10(9)14(15)18/h1-2,5-6,11H,3-4,7-8H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1756 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -2.90215	SlogP: 1.7943	Reactive groups: 0

Topological Properties
Globularity: 0.090117	Sterimol/B1: 3.59881	Sterimol/B2: 3.78653	Sterimol/B3: 3.97207
Sterimol/B4: 4.39677	Sterimol/L: 13.8281

Surface and Volume Properties
Accessible surface: 442.15	Positive charged surface: 257.497	Negative charged surface: 184.653	Volume: 223.75
Hydrophobic surface: 344.069	Hydrophilic surface: 98.081

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.