MMsINC Database Search


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MMsINC code: MMs02232929

Type: Neutral
Formula: C₂₁H₂₆O₄

SMILES:

o1c2c(CCC3=C(CCC4C(CCCC34C)(C(OC)=O)C)C2=O)cc1

InChI:

InChI=1/C21H26O4/c1-20-10-4-11-21(2,19(23)24-3)16(20)8-6-14-15(20)7-5-13-9-12-25-18(13)17(14)22/h9,12,16H,4-8,10-11H2,1-3H3/t16-,20+,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.435 kcal/mol

Physical Properties
Molecular Weight: 342.435 g/mol	logS: -5.30053	SlogP: 4.48457	Reactive groups: 1

Topological Properties
Globularity: 0.183359	Sterimol/B1: 3.08602	Sterimol/B2: 4.31813	Sterimol/B3: 4.75168
Sterimol/B4: 6.13507	Sterimol/L: 14.693

Surface and Volume Properties
Accessible surface: 537.735	Positive charged surface: 366.182	Negative charged surface: 171.553	Volume: 327.125
Hydrophobic surface: 449.251	Hydrophilic surface: 88.484

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.