MMsINC Database Search


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MMsINC code: MMs00620265

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O1c2c(ccc(NC(=O)c3ccccc3C)c2)C(=CC1=O)C

InChI:

InChI=1/C18H15NO3/c1-11-5-3-4-6-15(11)18(21)19-13-7-8-14-12(2)9-17(20)22-16(14)10-13/h3-10H,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.974 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -5.54531	SlogP: 3.56962	Reactive groups: 0

Topological Properties
Globularity: 0.0275776	Sterimol/B1: 2.21774	Sterimol/B2: 2.92199	Sterimol/B3: 3.81079
Sterimol/B4: 6.26158	Sterimol/L: 16.5378

Surface and Volume Properties
Accessible surface: 521.595	Positive charged surface: 289.849	Negative charged surface: 231.746	Volume: 280.75
Hydrophobic surface: 428.085	Hydrophilic surface: 93.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.