MMsINC Database Search


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MMsINC code: MMs02794035

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(CC(=O)NCCc1cc(OC)c(OC)cc1)c1ccccc1CC=C

InChI:

InChI=1/C21H25NO4/c1-4-7-17-8-5-6-9-18(17)26-15-21(23)22-13-12-16-10-11-19(24-2)20(14-16)25-3/h4-6,8-11,14H,1,7,12-13,15H2,2-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.976 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -4.69612	SlogP: 3.16994	Reactive groups: 0

Topological Properties
Globularity: 0.0700848	Sterimol/B1: 2.30157	Sterimol/B2: 5.02442	Sterimol/B3: 5.51713
Sterimol/B4: 6.90806	Sterimol/L: 20.3817

Surface and Volume Properties
Accessible surface: 697.998	Positive charged surface: 494.457	Negative charged surface: 203.54	Volume: 359.125
Hydrophobic surface: 580.276	Hydrophilic surface: 117.722

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.