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MMsINC code: MMs02396667

Type: Ionized
Formula: C₂₀H₂₇O₃-

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)/p-1/t17-,19+,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7648 kcal/mol

Physical Properties
Molecular Weight: 315.433 g/mol	logS: -5.63656	SlogP: 3.27577	Reactive groups: 0

Topological Properties
Globularity: 0.118907	Sterimol/B1: 2.5012	Sterimol/B2: 4.06598	Sterimol/B3: 5.15516
Sterimol/B4: 5.2539	Sterimol/L: 14.6783

Surface and Volume Properties
Accessible surface: 540.485	Positive charged surface: 365.56	Negative charged surface: 174.925	Volume: 325
Hydrophobic surface: 373.599	Hydrophilic surface: 166.886

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02396666
NCID-ZINC04720781