MMsINC Database Search


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MMsINC code: MMs02405804

Type: Ionized
Formula: C₁₇H₂₇O₂-

SMILES:

O=C([O-])C(CCC=1C(CCC=1C)/C(=C\C(C)C)/C)C

InChI:

InChI=1/C17H28O2/c1-11(2)10-14(5)16-8-6-12(3)15(16)9-7-13(4)17(18)19/h10-11,13,16H,6-9H2,1-5H3,(H,18,19)/p-1/b14-10+/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4467 kcal/mol

Physical Properties
Molecular Weight: 263.401 g/mol	logS: -4.9172	SlogP: 3.4814	Reactive groups: 0

Topological Properties
Globularity: 0.15781	Sterimol/B1: 3.46924	Sterimol/B2: 3.72035	Sterimol/B3: 3.74179
Sterimol/B4: 8.58242	Sterimol/L: 12.4826

Surface and Volume Properties
Accessible surface: 527.362	Positive charged surface: 350.876	Negative charged surface: 176.487	Volume: 299.625
Hydrophobic surface: 396.216	Hydrophilic surface: 131.146

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

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:

MMs02405803
NCID-ZINC04783330