MMsINC Database Search


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MMsINC code: MMs01407674

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O(Cc1cc(ccc1)C)c1ccccc1C(OCC(=O)NC1CCCC1)=O

InChI:

InChI=1/C22H25NO4/c1-16-7-6-8-17(13-16)14-26-20-12-5-4-11-19(20)22(25)27-15-21(24)23-18-9-2-3-10-18/h4-8,11-13,18H,2-3,9-10,14-15H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5819 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -5.1873	SlogP: 4.05602	Reactive groups: 0

Topological Properties
Globularity: 0.0528808	Sterimol/B1: 2.34132	Sterimol/B2: 2.52984	Sterimol/B3: 6.05335
Sterimol/B4: 10.6295	Sterimol/L: 18.4527

Surface and Volume Properties
Accessible surface: 696.991	Positive charged surface: 457.588	Negative charged surface: 239.403	Volume: 367.125
Hydrophobic surface: 618.135	Hydrophilic surface: 78.856

Pharmacophoric Properties
Hydrogen bond donors: 1	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.