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MMsINC code: MMs02348313

Type: Ionized
Formula: C₂₀H₂₅O₃-

SMILES:

O=C(\C=C\C(=O)[O-])c1cc2c(cc1CC)C(CCC2(C)C)(C)C

InChI:

InChI=1/C20H26O3/c1-6-13-11-15-16(20(4,5)10-9-19(15,2)3)12-14(13)17(21)7-8-18(22)23/h7-8,11-12H,6,9-10H2,1-5H3,(H,22,23)/p-1/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.342 kcal/mol

Physical Properties
Molecular Weight: 313.417 g/mol	logS: -7.37816	SlogP: 3.08677	Reactive groups: 1

Topological Properties
Globularity: 0.139523	Sterimol/B1: 2.40024	Sterimol/B2: 3.13397	Sterimol/B3: 4.40753
Sterimol/B4: 8.40814	Sterimol/L: 14.7769

Surface and Volume Properties
Accessible surface: 571.643	Positive charged surface: 348.251	Negative charged surface: 223.393	Volume: 328.875
Hydrophobic surface: 351.715	Hydrophilic surface: 219.928

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02348312
NCID-ZINC01724307