MMsINC Database Search


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MMsINC code: MMs02346779

Type: Ionized
Formula: C₁₉H₁₅O₂-

SMILES:

O=C([O-])c1ccccc1C(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H16O2/c1-13(17-8-4-5-9-18(17)19(20)21)15-11-10-14-6-2-3-7-16(14)12-15/h2-13H,1H3,(H,20,21)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2417 kcal/mol

Physical Properties
Molecular Weight: 275.327 g/mol	logS: -6.12421	SlogP: 3.3551	Reactive groups: 0

Topological Properties
Globularity: 0.185307	Sterimol/B1: 2.24222	Sterimol/B2: 2.34802	Sterimol/B3: 5.75842
Sterimol/B4: 6.96671	Sterimol/L: 13.9005

Surface and Volume Properties
Accessible surface: 505.626	Positive charged surface: 250.046	Negative charged surface: 245.48	Volume: 279.5
Hydrophobic surface: 420.776	Hydrophilic surface: 84.85

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

MMs02346778
NCID-ZINC01722274