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MMsINC code: MMs03780341

Type: Ionized
Formula: C₁₉H₂₃O₃-

SMILES:

Oc1cc(C)c(\C=C\C(=C/C=C/C(CC(=O)[O-])C)\C)c(c1)C

InChI:

InChI=1/C19H24O3/c1-13(6-5-7-14(2)10-19(21)22)8-9-18-15(3)11-17(20)12-16(18)4/h5-9,11-12,14,20H,10H2,1-4H3,(H,21,22)/p-1/b7-5+,9-8+,13-6+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9631 kcal/mol

Physical Properties
Molecular Weight: 299.39 g/mol	logS: -6.20824	SlogP: 3.30084	Reactive groups: 0

Topological Properties
Globularity: 0.0714412	Sterimol/B1: 2.35421	Sterimol/B2: 3.82993	Sterimol/B3: 4.1716
Sterimol/B4: 7.29235	Sterimol/L: 18.7508

Surface and Volume Properties
Accessible surface: 611.248	Positive charged surface: 362.224	Negative charged surface: 249.024	Volume: 320.875
Hydrophobic surface: 448.042	Hydrophilic surface: 163.206

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03780340
PUBCHEM-ZINC06521948