MMsINC Database Search


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MMsINC code: MMs02899590

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)COc1cc(C)c(cc1)C

InChI:

InChI=1/C20H25NO4/c1-14-5-7-17(11-15(14)2)25-13-20(22)21-10-9-16-6-8-18(23-3)19(12-16)24-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.681 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -4.4858	SlogP: 3.05831	Reactive groups: 0

Topological Properties
Globularity: 0.0418871	Sterimol/B1: 3.1007	Sterimol/B2: 4.23706	Sterimol/B3: 5.16587
Sterimol/B4: 5.22415	Sterimol/L: 21.5581

Surface and Volume Properties
Accessible surface: 671.829	Positive charged surface: 480.016	Negative charged surface: 191.813	Volume: 347.625
Hydrophobic surface: 591.007	Hydrophilic surface: 80.822

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.