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MMsINC code: MMs02396666

Type: Neutral
Formula: C₂₀H₂₈O₃

SMILES:

Oc1cc2c(cc1C(C)C)CCC1C(CCCC12C)(C(O)=O)C

InChI:

InChI=1/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/t17-,19+,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.626 kcal/mol

Physical Properties
Molecular Weight: 316.441 g/mol	logS: -5.37611	SlogP: 4.61047	Reactive groups: 0

Topological Properties
Globularity: 0.128263	Sterimol/B1: 2.64462	Sterimol/B2: 4.11136	Sterimol/B3: 4.88222
Sterimol/B4: 4.91185	Sterimol/L: 14.1573

Surface and Volume Properties
Accessible surface: 534.516	Positive charged surface: 362.927	Negative charged surface: 171.589	Volume: 317.125
Hydrophobic surface: 349.99	Hydrophilic surface: 184.526

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02396667
NCID-ZINC04720781