MMsINC Database Search


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MMsINC code: MMs02287775

Type: Ionized
Formula: C₂₀H₁₅O₃-

SMILES:

O=C/1c2c3CCCc3ccc2C\C\1=C/c1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H16O3/c21-19-15(10-13-4-1-2-6-17(13)20(22)23)11-14-9-8-12-5-3-7-16(12)18(14)19/h1-2,4,6,8-10H,3,5,7,11H2,(H,22,23)/p-1/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.508 kcal/mol

Physical Properties
Molecular Weight: 303.337 g/mol	logS: -5.74784	SlogP: 2.36111	Reactive groups: 1

Topological Properties
Globularity: 0.0720667	Sterimol/B1: 2.4007	Sterimol/B2: 3.25579	Sterimol/B3: 5.11797
Sterimol/B4: 5.72554	Sterimol/L: 15.7004

Surface and Volume Properties
Accessible surface: 529.549	Positive charged surface: 307.009	Negative charged surface: 222.54	Volume: 291.75
Hydrophobic surface: 419.978	Hydrophilic surface: 109.571

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

search links for this molecule:

Parent related molecule:

MMs02287774
NCID-ZINC01647250