MMsINC Database Search


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MMsINC code: MMs00760519

Type: Ionized
Formula: C₂₁H₁₅O₅-

SMILES:

O1c2c(cc3c(occ3-c3ccccc3)c2)C(C)=C(CCC(=O)[O-])C1=O

InChI:

InChI=1/C21H16O5/c1-12-14(7-8-20(22)23)21(24)26-19-10-18-16(9-15(12)19)17(11-25-18)13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4666 kcal/mol

Physical Properties
Molecular Weight: 347.346 g/mol	logS: -7.00283	SlogP: 3.3224	Reactive groups: 0

Topological Properties
Globularity: 0.0369182	Sterimol/B1: 2.44403	Sterimol/B2: 3.1032	Sterimol/B3: 3.67575
Sterimol/B4: 7.19089	Sterimol/L: 17.0149

Surface and Volume Properties
Accessible surface: 579.949	Positive charged surface: 289.565	Negative charged surface: 285.389	Volume: 321.375
Hydrophobic surface: 416.532	Hydrophilic surface: 163.417

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00760518
CHEMBRIDGE-ZINC04041349