MMsINC Database Search


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MMsINC code: MMs00047200

Type: Ionized
Formula: C₁₅H₁₇O₄-

SMILES:

O(c1cc(ccc1OC)\C=C\C(=O)[O-])C1CCCC1

InChI:

InChI=1/C15H18O4/c1-18-13-8-6-11(7-9-15(16)17)10-14(13)19-12-4-2-3-5-12/h6-10,12H,2-5H2,1H3,(H,16,17)/p-1/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.549 kcal/mol

Physical Properties
Molecular Weight: 261.297 g/mol	logS: -3.17723	SlogP: 1.7797	Reactive groups: 0

Topological Properties
Globularity: 0.0610693	Sterimol/B1: 2.254	Sterimol/B2: 3.12756	Sterimol/B3: 3.53008
Sterimol/B4: 10.3675	Sterimol/L: 14.6316

Surface and Volume Properties
Accessible surface: 516.802	Positive charged surface: 344.301	Negative charged surface: 172.5	Volume: 257.25
Hydrophobic surface: 396.529	Hydrophilic surface: 120.273

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00047199
APOLLO-ZINC00163511