MMsINC Database Search


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MMsINC code: MMs03399857

Type: Neutral
Formula: C₂₁H₃₁NO₂

SMILES:

O(C(CCCCC)C)c1c2c([nH]cc2)c(cc1)C1CC(O)CCC1

InChI:

InChI=1/C21H31NO2/c1-3-4-5-7-15(2)24-20-11-10-18(21-19(20)12-13-22-21)16-8-6-9-17(23)14-16/h10-13,15-17,22-23H,3-9,14H2,1-2H3/t15-,16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1316 kcal/mol

Physical Properties
Molecular Weight: 329.484 g/mol	logS: -5.10343	SlogP: 5.534	Reactive groups: 0

Topological Properties
Globularity: 0.112081	Sterimol/B1: 2.48801	Sterimol/B2: 3.46709	Sterimol/B3: 6.5509
Sterimol/B4: 7.17908	Sterimol/L: 18.1478

Surface and Volume Properties
Accessible surface: 643.085	Positive charged surface: 466.658	Negative charged surface: 171.416	Volume: 353.625
Hydrophobic surface: 504.778	Hydrophilic surface: 138.307

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.