MMsINC Database Search


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MMsINC code: MMs02487132

Type: Ionized
Formula: C₁₈H₁₉O₃-

SMILES:

OC(CC(C(C(=O)[O-])c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C18H20O3/c1-13(19)12-16(14-8-4-2-5-9-14)17(18(20)21)15-10-6-3-7-11-15/h2-11,13,16-17,19H,12H2,1H3,(H,20,21)/p-1/t13-,16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2209 kcal/mol

Physical Properties
Molecular Weight: 283.347 g/mol	logS: -3.58113	SlogP: 2.0748	Reactive groups: 0

Topological Properties
Globularity: 0.206859	Sterimol/B1: 2.31412	Sterimol/B2: 3.36381	Sterimol/B3: 4.14487
Sterimol/B4: 9.16553	Sterimol/L: 14.4325

Surface and Volume Properties
Accessible surface: 524.361	Positive charged surface: 293.628	Negative charged surface: 230.733	Volume: 290.5
Hydrophobic surface: 404.635	Hydrophilic surface: 119.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs02487131
NCID-ZINC05706454