MMsINC Database Search


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MMsINC code: MMs01570614

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

Oc1cc2c(cc1C(OCC(=O)NCCCc1ccccc1)=O)cccc2

InChI:

InChI=1/C22H21NO4/c24-20-14-18-11-5-4-10-17(18)13-19(20)22(26)27-15-21(25)23-12-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-11,13-14,24H,6,9,12,15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5214 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -5.48625	SlogP: 3.45117	Reactive groups: 0

Topological Properties
Globularity: 0.0178989	Sterimol/B1: 3.61425	Sterimol/B2: 3.64734	Sterimol/B3: 4.67341
Sterimol/B4: 5.52152	Sterimol/L: 22.6287

Surface and Volume Properties
Accessible surface: 682.674	Positive charged surface: 408.419	Negative charged surface: 262.346	Volume: 353.375
Hydrophobic surface: 555.503	Hydrophilic surface: 127.171

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.