MMsINC Database Search


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MMsINC code: MMs02233498

Type: Ionized
Formula: C₁₆H₁₃O₃-

SMILES:

O=C(\C=C\c1c2c(ccc1)cccc2)CCC(=O)[O-]

InChI:

InChI=1/C16H14O3/c17-14(10-11-16(18)19)9-8-13-6-3-5-12-4-1-2-7-15(12)13/h1-9H,10-11H2,(H,18,19)/p-1/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9865 kcal/mol

Physical Properties
Molecular Weight: 253.277 g/mol	logS: -4.09362	SlogP: 1.9522	Reactive groups: 1

Topological Properties
Globularity: 0.0347277	Sterimol/B1: 2.93155	Sterimol/B2: 3.14858	Sterimol/B3: 3.70913
Sterimol/B4: 7.01076	Sterimol/L: 16.1358

Surface and Volume Properties
Accessible surface: 490.883	Positive charged surface: 254.576	Negative charged surface: 226.365	Volume: 249
Hydrophobic surface: 362.137	Hydrophilic surface: 128.746

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:

MMs02233497
NCID-ZINC01574266