MMsINC Database Search


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MMsINC code: MMs02791939

Type: Ionized
Formula: C₁₈H₁₉O₂-

SMILES:

O=C([O-])CCc1ccc(cc1)-c1cc(ccc1)CCC

InChI:

InChI=1/C18H20O2/c1-2-4-15-5-3-6-17(13-15)16-10-7-14(8-11-16)9-12-18(19)20/h3,5-8,10-11,13H,2,4,9,12H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4852 kcal/mol

Physical Properties
Molecular Weight: 267.348 g/mol	logS: -5.48886	SlogP: 2.98854	Reactive groups: 0

Topological Properties
Globularity: 0.0465655	Sterimol/B1: 2.37787	Sterimol/B2: 3.12268	Sterimol/B3: 3.81435
Sterimol/B4: 7.20069	Sterimol/L: 18.1018

Surface and Volume Properties
Accessible surface: 555.126	Positive charged surface: 328.078	Negative charged surface: 221.867	Volume: 282
Hydrophobic surface: 434.582	Hydrophilic surface: 120.544

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

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:

MMs02791938
PUBCHEM-ZINC01258141