MMsINC Database Search


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MMsINC code: MMs03248541

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(C)c1cc2cc([n+]([O-])cc2cc1OC)-c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.121 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.88423	SlogP: 3.166	Reactive groups: 0

Topological Properties
Globularity: 0.0143727	Sterimol/B1: 2.53373	Sterimol/B2: 2.99853	Sterimol/B3: 4.79251
Sterimol/B4: 5.86054	Sterimol/L: 18.0534

Surface and Volume Properties
Accessible surface: 548.227	Positive charged surface: 372.763	Negative charged surface: 161.312	Volume: 294
Hydrophobic surface: 495.302	Hydrophilic surface: 52.925

Pharmacophoric Properties
Hydrogen bond donors: 0	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.