MMsINC Database Search


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MMsINC code: MMs02231292

Type: Ionized
Formula: C₁₉H₁₇O₃-

SMILES:

O=C(c1ccccc1C(=O)[O-])c1cc2CCCCc2cc1C

InChI:

InChI=1/C19H18O3/c1-12-10-13-6-2-3-7-14(13)11-17(12)18(20)15-8-4-5-9-16(15)19(21)22/h4-5,8-11H,2-3,6-7H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1759 kcal/mol

Physical Properties
Molecular Weight: 293.342 g/mol	logS: -6.0377	SlogP: 2.46826	Reactive groups: 0

Topological Properties
Globularity: 0.132795	Sterimol/B1: 2.09851	Sterimol/B2: 3.84188	Sterimol/B3: 4.67384
Sterimol/B4: 8.18066	Sterimol/L: 13.8002

Surface and Volume Properties
Accessible surface: 512.059	Positive charged surface: 304.267	Negative charged surface: 207.792	Volume: 290.875
Hydrophobic surface: 425.023	Hydrophilic surface: 87.036

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:

MMs02231291
NCID-ZINC01571098