MMsINC Database Search


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MMsINC code: MMs00406512

Type: Ionized
Formula: C₁₇H₁₁O₅-

SMILES:

O1c2c(cc(OC)cc2)C(=O)C=C1c1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H12O5/c1-21-10-6-7-15-13(8-10)14(18)9-16(22-15)11-4-2-3-5-12(11)17(19)20/h2-9H,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2334 kcal/mol

Physical Properties
Molecular Weight: 295.27 g/mol	logS: -4.82872	SlogP: 1.6749	Reactive groups: 1

Topological Properties
Globularity: 0.0945561	Sterimol/B1: 3.17581	Sterimol/B2: 3.90834	Sterimol/B3: 4.7442
Sterimol/B4: 5.41508	Sterimol/L: 16.3703

Surface and Volume Properties
Accessible surface: 513.067	Positive charged surface: 286.078	Negative charged surface: 226.988	Volume: 267.125
Hydrophobic surface: 384.725	Hydrophilic surface: 128.342

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00406511
ASINEX-ZINC04939271