MMsINC Database Search


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MMsINC code: MMs02136859

Type: Ionized
Formula: C₁₆H₁₇O₃-

SMILES:

O=C(\C=C\C(=O)[O-])c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C16H18O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-12H,1-5H2,(H,18,19)/p-1/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8404 kcal/mol

Physical Properties
Molecular Weight: 257.309 g/mol	logS: -5.39988	SlogP: 2.2231	Reactive groups: 1

Topological Properties
Globularity: 0.060701	Sterimol/B1: 2.51636	Sterimol/B2: 3.08398	Sterimol/B3: 4.14225
Sterimol/B4: 6.04877	Sterimol/L: 17.0651

Surface and Volume Properties
Accessible surface: 498.396	Positive charged surface: 294.711	Negative charged surface: 203.685	Volume: 259.5
Hydrophobic surface: 351.406	Hydrophilic surface: 146.99

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:

MMs02136858
MAYBRIDGE-ZINC00129045