MMsINC Database Search


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MMsINC code: MMs00697117

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(C)c1cc(NC(=O)\C=C\c2ccc(OCCCC)cc2)ccc1OC

InChI:

InChI=1/C21H25NO4/c1-4-5-14-26-18-10-6-16(7-11-18)8-13-21(23)22-17-9-12-19(24-2)20(15-17)25-3/h6-13,15H,4-5,14H2,1-3H3,(H,22,23)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.59 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -5.05603	SlogP: 4.5346	Reactive groups: 0

Topological Properties
Globularity: 0.0133234	Sterimol/B1: 2.72693	Sterimol/B2: 3.65068	Sterimol/B3: 4.43655
Sterimol/B4: 6.23629	Sterimol/L: 23.2985

Surface and Volume Properties
Accessible surface: 695.351	Positive charged surface: 492.59	Negative charged surface: 202.761	Volume: 360.75
Hydrophobic surface: 603.551	Hydrophilic surface: 91.8

Pharmacophoric Properties
Hydrogen bond donors: 1	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.