MMsINC Database Search


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MMsINC code: MMs02253161

Type: Neutral
Formula: C₂₀H₂₀O₂

SMILES:

OC(=O)C(CC)C=1c2c(CCC=1c1ccccc1)cccc2

InChI:

InChI=1/C20H20O2/c1-2-16(20(21)22)19-17-11-7-6-10-15(17)12-13-18(19)14-8-4-3-5-9-14/h3-11,16H,2,12-13H2,1H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.447 kcal/mol

Physical Properties
Molecular Weight: 292.378 g/mol	logS: -4.93878	SlogP: 4.65437	Reactive groups: 0

Topological Properties
Globularity: 0.251769	Sterimol/B1: 2.38158	Sterimol/B2: 2.73756	Sterimol/B3: 5.87766
Sterimol/B4: 6.90833	Sterimol/L: 14.3111

Surface and Volume Properties
Accessible surface: 496.159	Positive charged surface: 313.921	Negative charged surface: 182.238	Volume: 295.875
Hydrophobic surface: 416.069	Hydrophilic surface: 80.09

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02253162
NCID-ZINC01599959