MMsINC Database Search


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MMsINC code: MMs02213057

Type: Ionized
Formula: C₁₉H₂₃O₃-

SMILES:

Oc1c(cc(cc1CC=C(C)C)\C=C\C(=O)[O-])CC=C(C)C

InChI:

InChI=1/C19H24O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-7,10-12,22H,8-9H2,1-4H3,(H,20,21)/p-1/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3731 kcal/mol

Physical Properties
Molecular Weight: 299.39 g/mol	logS: -5.39652	SlogP: 3.17264	Reactive groups: 0

Topological Properties
Globularity: 0.0744731	Sterimol/B1: 2.85279	Sterimol/B2: 4.06427	Sterimol/B3: 5.00395
Sterimol/B4: 6.99836	Sterimol/L: 15.9111

Surface and Volume Properties
Accessible surface: 600.169	Positive charged surface: 362.721	Negative charged surface: 237.449	Volume: 321.5
Hydrophobic surface: 436.278	Hydrophilic surface: 163.891

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02213056
NCID-ZINC00022210