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MMsINC code: MMs02439654

Type: Neutral
Formula: C₂₁H₃₀O₃

SMILES:

O(C)c1cc2c(cc1C(C)C)CCC1C(CCCC12C)(C(O)=O)C

InChI:

InChI=1/C21H30O3/c1-13(2)15-11-14-7-8-18-20(3,16(14)12-17(15)24-5)9-6-10-21(18,4)19(22)23/h11-13,18H,6-10H2,1-5H3,(H,22,23)/t18-,20+,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.138 kcal/mol

Physical Properties
Molecular Weight: 330.468 g/mol	logS: -5.78844	SlogP: 4.91347	Reactive groups: 0

Topological Properties
Globularity: 0.125928	Sterimol/B1: 2.74473	Sterimol/B2: 3.24434	Sterimol/B3: 4.90408
Sterimol/B4: 6.82563	Sterimol/L: 14.2502

Surface and Volume Properties
Accessible surface: 561.648	Positive charged surface: 407.57	Negative charged surface: 154.078	Volume: 338.125
Hydrophobic surface: 416.87	Hydrophilic surface: 144.778

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02439655
NCID-ZINC05103222