MMsINC Database Search


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MMsINC code: MMs02440091

Type: Neutral
Formula: C₂₁H₂₂O₄

SMILES:

O(C)c1cc2c(c3CCC4(C(c3cc2)C(CC4=O)C(OC)=O)C)cc1

InChI:

InChI=1/C21H22O4/c1-21-9-8-15-14-7-5-13(24-2)10-12(14)4-6-16(15)19(21)17(11-18(21)22)20(23)25-3/h4-7,10,17,19H,8-9,11H2,1-3H3/t17-,19-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.326 kcal/mol

Physical Properties
Molecular Weight: 338.403 g/mol	logS: -4.40683	SlogP: 3.64647	Reactive groups: 0

Topological Properties
Globularity: 0.0830975	Sterimol/B1: 2.57477	Sterimol/B2: 2.98168	Sterimol/B3: 4.50831
Sterimol/B4: 8.61153	Sterimol/L: 15.0538

Surface and Volume Properties
Accessible surface: 544.568	Positive charged surface: 373.358	Negative charged surface: 160.356	Volume: 321.375
Hydrophobic surface: 459.679	Hydrophilic surface: 84.889

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.