MMsINC Database Search


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MMsINC code: MMs00808374

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O=C1N(CCCC)C(=O)c2c3c1ccc(c3ccc2)C(=O)C

InChI:

InChI=1/C18H17NO3/c1-3-4-10-19-17(21)14-7-5-6-13-12(11(2)20)8-9-15(16(13)14)18(19)22/h5-9H,3-4,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8957 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -5.16908	SlogP: 3.4385	Reactive groups: 0

Topological Properties
Globularity: 0.0416908	Sterimol/B1: 2.11053	Sterimol/B2: 3.73955	Sterimol/B3: 4.4284
Sterimol/B4: 6.16781	Sterimol/L: 16.8092

Surface and Volume Properties
Accessible surface: 532.314	Positive charged surface: 315.172	Negative charged surface: 204.167	Volume: 282.125
Hydrophobic surface: 418.177	Hydrophilic surface: 114.137

Pharmacophoric Properties
Hydrogen bond donors: 0	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.