MMsINC Database Search


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MMsINC code: MMs02471676

Type: Ionized
Formula: C₁₇H₁₇O₂-

SMILES:

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

InChI:

InChI=1/C17H18O2/c1-11(17(18)19)15-8-4-7-14-9-12-5-2-3-6-13(12)10-16(14)15/h4,7-11H,2-3,5-6H2,1H3,(H,18,19)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9843 kcal/mol

Physical Properties
Molecular Weight: 253.321 g/mol	logS: -5.63209	SlogP: 2.57194	Reactive groups: 0

Topological Properties
Globularity: 0.0601145	Sterimol/B1: 2.47848	Sterimol/B2: 3.25122	Sterimol/B3: 4.6358
Sterimol/B4: 6.49632	Sterimol/L: 13.3943

Surface and Volume Properties
Accessible surface: 475.727	Positive charged surface: 286.676	Negative charged surface: 179.076	Volume: 257.5
Hydrophobic surface: 385.421	Hydrophilic surface: 90.306

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:

MMs02471675
NCID-ZINC05540557