MMsINC Database Search


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MMsINC code: MMs03222632

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O=C1c2c(cccc2NC(=O)CCC)C(=O)c2c1cccc2

InChI:

InChI=1/C18H15NO3/c1-2-6-15(20)19-14-10-5-9-13-16(14)18(22)12-8-4-3-7-11(12)17(13)21/h3-5,7-10H,2,6H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5597 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -4.81144	SlogP: 3.2006	Reactive groups: 0

Topological Properties
Globularity: 0.0162802	Sterimol/B1: 2.62494	Sterimol/B2: 2.87797	Sterimol/B3: 3.74435
Sterimol/B4: 7.36557	Sterimol/L: 16.4603

Surface and Volume Properties
Accessible surface: 519.894	Positive charged surface: 312.304	Negative charged surface: 207.591	Volume: 278.625
Hydrophobic surface: 399.763	Hydrophilic surface: 120.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.