MMsINC Database Search


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MMsINC code: MMs02138509

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)=123.322 kcal/mol

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

Topological Properties
Globularity: 0.0604035	Sterimol/B1: 3.0978	Sterimol/B2: 3.32492	Sterimol/B3: 3.81848
Sterimol/B4: 7.83653	Sterimol/L: 16.1314

Surface and Volume Properties
Accessible surface: 550.385	Positive charged surface: 412.586	Negative charged surface: 137.799	Volume: 294
Hydrophobic surface: 482.533	Hydrophilic surface: 67.852

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.