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MMsINC code: MMs02372080

Type: Ionized
Formula: C₂₁H₂₇O₃-

SMILES:

O(C)c1c2c(ccc1C(C)C)C1(C(CC2)C(C)=C(CC1)C(=O)[O-])C

InChI:

InChI=1/C21H28O3/c1-12(2)14-6-9-18-16(19(14)24-5)7-8-17-13(3)15(20(22)23)10-11-21(17,18)4/h6,9,12,17H,7-8,10-11H2,1-5H3,(H,22,23)/p-1/t17-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1397 kcal/mol

Physical Properties
Molecular Weight: 327.444 g/mol	logS: -5.78153	SlogP: 3.49887	Reactive groups: 0

Topological Properties
Globularity: 0.0949185	Sterimol/B1: 3.42835	Sterimol/B2: 3.70781	Sterimol/B3: 4.23181
Sterimol/B4: 5.88902	Sterimol/L: 15.9169

Surface and Volume Properties
Accessible surface: 563.687	Positive charged surface: 385.381	Negative charged surface: 178.306	Volume: 342
Hydrophobic surface: 427.53	Hydrophilic surface: 136.157

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:

MMs02372079
NCID-ZINC01856367