MMsINC Database Search


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MMsINC code: MMs02904256

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(CC)c1ccccc1\C=C\C(=O)NCCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H25NO4/c1-4-26-18-8-6-5-7-17(18)10-12-21(23)22-14-13-16-9-11-19(24-2)20(15-16)25-3/h5-12,15H,4,13-14H2,1-3H3,(H,22,23)/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9381 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -4.34455	SlogP: 3.47457	Reactive groups: 0

Topological Properties
Globularity: 0.0607694	Sterimol/B1: 2.02716	Sterimol/B2: 4.36534	Sterimol/B3: 5.20521
Sterimol/B4: 8.86108	Sterimol/L: 20.2676

Surface and Volume Properties
Accessible surface: 698.84	Positive charged surface: 493.319	Negative charged surface: 205.522	Volume: 359.75
Hydrophobic surface: 602.943	Hydrophilic surface: 95.897

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.