MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02220791

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(C)c1ccc(cc1O)-c1nccc2c1cc(OC)c(OC)c2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.106 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.18899	SlogP: 3.6332	Reactive groups: 0

Topological Properties
Globularity: 0.0373074	Sterimol/B1: 2.53	Sterimol/B2: 4.02973	Sterimol/B3: 5.70213
Sterimol/B4: 6.19346	Sterimol/L: 16.6775

Surface and Volume Properties
Accessible surface: 541.708	Positive charged surface: 403.843	Negative charged surface: 124.588	Volume: 294
Hydrophobic surface: 462.852	Hydrophilic surface: 78.856

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.