MMsINC Database Search


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MMsINC code: MMs02379373

Type: Ionized
Formula: C₁₆H₁₅O₃-

SMILES:

OC1CCc2c3c1ccc(c3ccc2)CCC(=O)[O-]

InChI:

InChI=1/C16H16O3/c17-14-8-5-11-2-1-3-12-10(6-9-15(18)19)4-7-13(14)16(11)12/h1-4,7,14,17H,5-6,8-9H2,(H,18,19)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.928 kcal/mol

Physical Properties
Molecular Weight: 255.293 g/mol	logS: -3.59266	SlogP: 1.59734	Reactive groups: 0

Topological Properties
Globularity: 0.0591621	Sterimol/B1: 2.49548	Sterimol/B2: 2.61525	Sterimol/B3: 3.69201
Sterimol/B4: 7.5449	Sterimol/L: 13.7092

Surface and Volume Properties
Accessible surface: 462.844	Positive charged surface: 266.686	Negative charged surface: 186.224	Volume: 246
Hydrophobic surface: 323.554	Hydrophilic surface: 139.29

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

MMs02379372
NCID-ZINC02043320