MMsINC Database Search


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MMsINC code: MMs02253184

Type: Neutral
Formula: C₂₂H₂₀O₂

SMILES:

OC(=O)CC1c2c(CCC1c1ccccc1)c1c(cc2)cccc1

InChI:

InChI=1/C22H20O2/c23-22(24)14-21-18(15-6-2-1-3-7-15)12-13-19-17-9-5-4-8-16(17)10-11-20(19)21/h1-11,18,21H,12-14H2,(H,23,24)/t18-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5688 kcal/mol

Physical Properties
Molecular Weight: 316.4 g/mol	logS: -6.08003	SlogP: 5.12807	Reactive groups: 0

Topological Properties
Globularity: 0.111418	Sterimol/B1: 3.47517	Sterimol/B2: 3.48987	Sterimol/B3: 4.16573
Sterimol/B4: 6.0074	Sterimol/L: 16.3023

Surface and Volume Properties
Accessible surface: 547.066	Positive charged surface: 307.132	Negative charged surface: 228.437	Volume: 316.625
Hydrophobic surface: 475.888	Hydrophilic surface: 71.178

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02253185
NCID-ZINC01599983