MMsINC Database Search


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MMsINC code: MMs03479052

Type: Neutral
Formula: C₂₃H₂₄O₄

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)CCC1CCCCC1

InChI:

InChI=1/C23H24O4/c24-21(13-10-16-6-2-1-3-7-16)26-15-18-14-22(25)27-20-12-11-17-8-4-5-9-19(17)23(18)20/h4-5,8-9,11-12,14,16H,1-3,6-7,10,13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7465 kcal/mol

Physical Properties
Molecular Weight: 364.441 g/mol	logS: -8.26505	SlogP: 5.0459	Reactive groups: 1

Topological Properties
Globularity: 0.0286925	Sterimol/B1: 2.46125	Sterimol/B2: 2.93582	Sterimol/B3: 3.17036
Sterimol/B4: 9.24252	Sterimol/L: 18.8829

Surface and Volume Properties
Accessible surface: 636.007	Positive charged surface: 403.47	Negative charged surface: 223.694	Volume: 356.125
Hydrophobic surface: 536.15	Hydrophilic surface: 99.857

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

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.