MMsINC Database Search


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MMsINC code: MMs00195896

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O1C(=O)C(=Cc2c3c(n(c2)CC=C)cccc3)C(OC12CCCCC2)=O

InChI:

InChI=1/C21H21NO4/c1-2-12-22-14-15(16-8-4-5-9-18(16)22)13-17-19(23)25-21(26-20(17)24)10-6-3-7-11-21/h2,4-5,8-9,13-14H,1,3,6-7,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3183 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -5.04627	SlogP: 4.2375	Reactive groups: 0

Topological Properties
Globularity: 0.0531956	Sterimol/B1: 2.097	Sterimol/B2: 2.9411	Sterimol/B3: 4.43266
Sterimol/B4: 9.20019	Sterimol/L: 16.8203

Surface and Volume Properties
Accessible surface: 595.215	Positive charged surface: 352.336	Negative charged surface: 236.995	Volume: 336.5
Hydrophobic surface: 461.328	Hydrophilic surface: 133.887

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.