MMsINC Database Search


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MMsINC code: MMs02471680

Type: Ionized
Formula: C₁₈H₁₉O₂-

SMILES:

O=C([O-])CC(C)c1c2c(cc3CCCCc3c2)ccc1

InChI:

InChI=1/C18H20O2/c1-12(9-18(19)20)16-8-4-7-15-10-13-5-2-3-6-14(13)11-17(15)16/h4,7-8,10-12H,2-3,5-6,9H2,1H3,(H,19,20)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4149 kcal/mol

Physical Properties
Molecular Weight: 267.348 g/mol	logS: -5.82746	SlogP: 2.96204	Reactive groups: 0

Topological Properties
Globularity: 0.063917	Sterimol/B1: 2.4061	Sterimol/B2: 4.1618	Sterimol/B3: 4.85101
Sterimol/B4: 5.94376	Sterimol/L: 13.404

Surface and Volume Properties
Accessible surface: 499.345	Positive charged surface: 301.076	Negative charged surface: 188.242	Volume: 274.875
Hydrophobic surface: 398.76	Hydrophilic surface: 100.585

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

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:

MMs02471679
NCID-ZINC05540566