MMsINC Database Search


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MMsINC code: MMs02220319

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C)c1cc(ccc1OC)C1=NC(Cc2c1cc(OC)c(OC)c2)C

InChI:

InChI=1/C20H23NO4/c1-12-8-14-10-18(24-4)19(25-5)11-15(14)20(21-12)13-6-7-16(22-2)17(9-13)23-3/h6-7,9-12H,8H2,1-5H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.953 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.26506	SlogP: 3.50297	Reactive groups: 0

Topological Properties
Globularity: 0.0774352	Sterimol/B1: 2.07222	Sterimol/B2: 3.11161	Sterimol/B3: 4.27228
Sterimol/B4: 10.6441	Sterimol/L: 15.8579

Surface and Volume Properties
Accessible surface: 617.708	Positive charged surface: 507.251	Negative charged surface: 110.457	Volume: 335.75
Hydrophobic surface: 552.313	Hydrophilic surface: 65.395

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.