MMsINC Database Search


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MMsINC code: MMs00116106

Type: Neutral
Formula: C₁₈H₁₃NO₃

SMILES:

O1c2c(C=C(C(=O)N3CCc4c3cccc4)C1=O)cccc2

InChI:

InChI=1/C18H13NO3/c20-17(19-10-9-12-5-1-3-7-15(12)19)14-11-13-6-2-4-8-16(13)22-18(14)21/h1-8,11H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9018 kcal/mol

Physical Properties
Molecular Weight: 291.306 g/mol	logS: -4.8549	SlogP: 2.57827	Reactive groups: 0

Topological Properties
Globularity: 0.0366478	Sterimol/B1: 2.52166	Sterimol/B2: 3.15184	Sterimol/B3: 4.50725
Sterimol/B4: 5.16443	Sterimol/L: 16.436

Surface and Volume Properties
Accessible surface: 505.201	Positive charged surface: 277.042	Negative charged surface: 228.159	Volume: 272
Hydrophobic surface: 430.669	Hydrophilic surface: 74.532

Pharmacophoric Properties
Hydrogen bond donors: 0	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.