MMsINC Database Search


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MMsINC code: MMs00526328

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O1c2c(OCC1)ccc(C(=O)C)c2NC(=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.967 kcal/mol

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

Topological Properties
Globularity: 0.0440638	Sterimol/B1: 3.18393	Sterimol/B2: 3.23031	Sterimol/B3: 5.60347
Sterimol/B4: 6.33192	Sterimol/L: 15.1731

Surface and Volume Properties
Accessible surface: 549.763	Positive charged surface: 360.26	Negative charged surface: 189.503	Volume: 293.125
Hydrophobic surface: 485.898	Hydrophilic surface: 63.865

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.