MMsINC Database Search


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MMsINC code: MMs01489875

Type: Neutral
Formula: C₂₂H₂₅NO₇

SMILES:

O(C)c1cc(C(OC(C(=O)c2ccc(cc2)C(C)(C)C)C)=O)c([N+](=O)[O-])cc
1OC

InChI:

InChI=1/C22H25NO7/c1-13(20(24)14-7-9-15(10-8-14)22(2,3)4)30-21(25)16-11-18(28-5)19(29-6)12-17(16)23(26)27/h7-13H,1-6H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.333 kcal/mol

Physical Properties
Molecular Weight: 415.442 g/mol	logS: -7.10364	SlogP: 4.3377	Reactive groups: 0

Topological Properties
Globularity: 0.0470463	Sterimol/B1: 2.3481	Sterimol/B2: 3.42007	Sterimol/B3: 5.47062
Sterimol/B4: 7.58645	Sterimol/L: 20.5132

Surface and Volume Properties
Accessible surface: 701.578	Positive charged surface: 440.956	Negative charged surface: 260.622	Volume: 385.75
Hydrophobic surface: 490.194	Hydrophilic surface: 211.384

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.