MMsINC Database Search


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MMsINC code: MMs01698467

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O1c2cc(NC(=O)\C=C\c3cc(ccc3OC)C)ccc2OC1

InChI:

InChI=1/C18H17NO4/c1-12-3-6-15(21-2)13(9-12)4-8-18(20)19-14-5-7-16-17(10-14)23-11-22-16/h3-10H,11H2,1-2H3,(H,19,20)/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.358 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.34009	SlogP: 3.38422	Reactive groups: 0

Topological Properties
Globularity: 0.0198656	Sterimol/B1: 2.1588	Sterimol/B2: 2.77273	Sterimol/B3: 3.48396
Sterimol/B4: 8.79859	Sterimol/L: 17.2754

Surface and Volume Properties
Accessible surface: 573.135	Positive charged surface: 375.833	Negative charged surface: 197.302	Volume: 297.25
Hydrophobic surface: 468.048	Hydrophilic surface: 105.087

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.