MMsINC Database Search


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MMsINC code: MMs02397091

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

O(C(=O)C1(CCc2c(ccc3c2cccc3)C1CC(OC)=O)C)C

InChI:

InChI=1/C20H22O4/c1-20(19(22)24-3)11-10-15-14-7-5-4-6-13(14)8-9-16(15)17(20)12-18(21)23-2/h4-9,17H,10-12H2,1-3H3/t17-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.446 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -4.52795	SlogP: 3.61197	Reactive groups: 1

Topological Properties
Globularity: 0.112865	Sterimol/B1: 2.3942	Sterimol/B2: 2.65569	Sterimol/B3: 4.77847
Sterimol/B4: 8.84845	Sterimol/L: 15.2115

Surface and Volume Properties
Accessible surface: 552.818	Positive charged surface: 379.166	Negative charged surface: 162.886	Volume: 317.375
Hydrophobic surface: 485.909	Hydrophilic surface: 66.909

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.