MMsINC Database Search


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MMsINC code: MMs02125380

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(C)c1cc(OC)cc(OC)c1\C=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.548 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.14382	SlogP: 3.2051	Reactive groups: 0

Topological Properties
Globularity: 0.229941	Sterimol/B1: 2.26343	Sterimol/B2: 3.87854	Sterimol/B3: 4.39261
Sterimol/B4: 8.52592	Sterimol/L: 13.2302

Surface and Volume Properties
Accessible surface: 535.568	Positive charged surface: 399.977	Negative charged surface: 135.591	Volume: 295.875
Hydrophobic surface: 436.765	Hydrophilic surface: 98.803

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.