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MMsINC code: MMs02439655

Type: Ionized
Formula: C₂₁H₂₉O₃-

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)/p-1/t18-,20+,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1235 kcal/mol

Physical Properties
Molecular Weight: 329.46 g/mol	logS: -6.04889	SlogP: 3.57877	Reactive groups: 0

Topological Properties
Globularity: 0.116432	Sterimol/B1: 2.52324	Sterimol/B2: 3.29607	Sterimol/B3: 5.14089
Sterimol/B4: 6.78198	Sterimol/L: 14.597

Surface and Volume Properties
Accessible surface: 569.795	Positive charged surface: 413.528	Negative charged surface: 156.267	Volume: 343
Hydrophobic surface: 442.837	Hydrophilic surface: 126.958

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02439654
NCID-ZINC05103222