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MMsINC code: MMs02372079

Type: Neutral
Formula: C₂₁H₂₈O₃

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)/t17-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9509 kcal/mol

Physical Properties
Molecular Weight: 328.452 g/mol	logS: -5.52108	SlogP: 4.83357	Reactive groups: 0

Topological Properties
Globularity: 0.0865024	Sterimol/B1: 3.277	Sterimol/B2: 3.55012	Sterimol/B3: 4.4456
Sterimol/B4: 5.71523	Sterimol/L: 16.1321

Surface and Volume Properties
Accessible surface: 563.42	Positive charged surface: 390.401	Negative charged surface: 173.02	Volume: 338.375
Hydrophobic surface: 416.426	Hydrophilic surface: 146.994

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02372080
NCID-ZINC01856367