MMsINC Database Search


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

MMsINC code: MMs02875138

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

OC(=O)C(=O)Cc1ccccc1-c1cc(ccc1)CCO

InChI:

InChI=1/C17H16O4/c18-9-8-12-4-3-6-13(10-12)15-7-2-1-5-14(15)11-16(19)17(20)21/h1-7,10,18H,8-9,11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4412 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -4.00597	SlogP: 2.08454	Reactive groups: 0

Topological Properties
Globularity: 0.164186	Sterimol/B1: 3.15778	Sterimol/B2: 3.47282	Sterimol/B3: 4.82009
Sterimol/B4: 8.75083	Sterimol/L: 13.4792

Surface and Volume Properties
Accessible surface: 519.056	Positive charged surface: 313.323	Negative charged surface: 204.342	Volume: 274.125
Hydrophobic surface: 343.661	Hydrophilic surface: 175.395

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02875139
PUBCHEM-ZINC02135938