MMsINC Database Search


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MMsINC code: MMs02875071

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

OC(=O)C(=O)Cc1cc(ccc1)-c1ccccc1CCO

InChI:

InChI=1/C17H16O4/c18-9-8-13-5-1-2-7-15(13)14-6-3-4-12(10-14)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)=83.9628 kcal/mol

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

Topological Properties
Globularity: 0.126105	Sterimol/B1: 3.12809	Sterimol/B2: 3.4311	Sterimol/B3: 4.37539
Sterimol/B4: 7.41306	Sterimol/L: 14.6439

Surface and Volume Properties
Accessible surface: 517.898	Positive charged surface: 314.55	Negative charged surface: 201.128	Volume: 274.375
Hydrophobic surface: 331.633	Hydrophilic surface: 186.265

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

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Ions/Tautomers related molecules

MMs02875072
PUBCHEM-ZINC02135840