MMsINC Database Search


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MMsINC code: MMs02286745

Type: Ionized
Formula: C₁₇H₁₄O₄-2

SMILES:

O=C([O-])c1ccccc1CC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C17H16O4/c18-16(19)14(10-12-6-2-1-3-7-12)11-13-8-4-5-9-15(13)17(20)21/h1-9,14H,10-11H2,(H,18,19)(H,20,21)/p-2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3106 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -3.4919	SlogP: 0.20134	Reactive groups: 0

Topological Properties
Globularity: 0.120258	Sterimol/B1: 2.23407	Sterimol/B2: 4.1597	Sterimol/B3: 4.71352
Sterimol/B4: 5.05346	Sterimol/L: 14.4183

Surface and Volume Properties
Accessible surface: 493.598	Positive charged surface: 227.775	Negative charged surface: 265.824	Volume: 272.125
Hydrophobic surface: 366.906	Hydrophilic surface: 126.692

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs02286744
NCID-ZINC01646093