MMsINC Database Search


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MMsINC code: MMs00754451

Type: Ionized
Formula: C₁₇H₁₉O₃-

SMILES:

O=C(C1CC(C)=C(CC1C(=O)[O-])C)c1ccc(cc1)C

InChI:

InChI=1/C17H20O3/c1-10-4-6-13(7-5-10)16(18)14-8-11(2)12(3)9-15(14)17(19)20/h4-7,14-15H,8-9H2,1-3H3,(H,19,20)/p-1/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0126 kcal/mol

Physical Properties
Molecular Weight: 271.336 g/mol	logS: -3.01226	SlogP: 2.29022	Reactive groups: 0

Topological Properties
Globularity: 0.0961425	Sterimol/B1: 3.4845	Sterimol/B2: 3.78819	Sterimol/B3: 4.07576
Sterimol/B4: 6.1653	Sterimol/L: 14.8342

Surface and Volume Properties
Accessible surface: 505.238	Positive charged surface: 305.393	Negative charged surface: 199.845	Volume: 277.625
Hydrophobic surface: 412.612	Hydrophilic surface: 92.626

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00754450
CHEMBRIDGE-ZINC03683796