MMsINC Database Search


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MMsINC code: MMs03235277

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O(CCCC)c1ccc(cc1)C(O\N=C\1/CCCc2c/1cc(OC)cc2)=O

InChI:

InChI=1/C22H25NO4/c1-3-4-14-26-18-11-9-17(10-12-18)22(24)27-23-21-7-5-6-16-8-13-19(25-2)15-20(16)21/h8-13,15H,3-7,14H2,1-2H3/b23-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.524 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -5.70699	SlogP: 4.77147	Reactive groups: 0

Topological Properties
Globularity: 0.00889182	Sterimol/B1: 2.63222	Sterimol/B2: 3.28697	Sterimol/B3: 4.3742
Sterimol/B4: 6.09445	Sterimol/L: 22.0088

Surface and Volume Properties
Accessible surface: 692.754	Positive charged surface: 477.754	Negative charged surface: 214.999	Volume: 365.625
Hydrophobic surface: 601.328	Hydrophilic surface: 91.426

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.