MMsINC Database Search


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MMsINC code: MMs00161631

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O1CCOc2cc(NC(=O)c3ccc(cc3)C)c(cc12)C(=O)C

InChI:

InChI=1/C18H17NO4/c1-11-3-5-13(6-4-11)18(21)19-15-10-17-16(22-7-8-23-17)9-14(15)12(2)20/h3-6,9-10H,7-8H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7717 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.39066	SlogP: 3.22112	Reactive groups: 0

Topological Properties
Globularity: 0.0194888	Sterimol/B1: 2.84594	Sterimol/B2: 3.0515	Sterimol/B3: 4.65337
Sterimol/B4: 6.59758	Sterimol/L: 17.0633

Surface and Volume Properties
Accessible surface: 554.064	Positive charged surface: 356.015	Negative charged surface: 198.049	Volume: 292.75
Hydrophobic surface: 476.869	Hydrophilic surface: 77.195

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.