MMsINC Database Search


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MMsINC code: MMs02253947

Type: Ionized
Formula: C₁₈H₂₁O₃-

SMILES:

O(C)c1cc2c(cc(cc2)CCCCC(C(=O)[O-])C)cc1

InChI:

InChI=1/C18H22O3/c1-13(18(19)20)5-3-4-6-14-7-8-16-12-17(21-2)10-9-15(16)11-14/h7-13H,3-6H2,1-2H3,(H,19,20)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6621 kcal/mol

Physical Properties
Molecular Weight: 285.363 g/mol	logS: -5.23381	SlogP: 2.94717	Reactive groups: 0

Topological Properties
Globularity: 0.0370715	Sterimol/B1: 3.54012	Sterimol/B2: 3.86681	Sterimol/B3: 4.10945
Sterimol/B4: 4.68846	Sterimol/L: 19.242

Surface and Volume Properties
Accessible surface: 572.968	Positive charged surface: 364.695	Negative charged surface: 197.916	Volume: 295.25
Hydrophobic surface: 464.298	Hydrophilic surface: 108.67

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs02253946
NCID-ZINC01600871