MMsINC Database Search


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MMsINC code: MMs02709839

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C)c1c(OC)c(OC)ccc1\C=C\C(=O)NCCc1ccccc1

InChI:

InChI=1/C20H23NO4/c1-23-17-11-9-16(19(24-2)20(17)25-3)10-12-18(22)21-14-13-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3,(H,21,22)/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.52 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.01734	SlogP: 3.08447	Reactive groups: 0

Topological Properties
Globularity: 0.0345278	Sterimol/B1: 1.969	Sterimol/B2: 3.23464	Sterimol/B3: 4.09352
Sterimol/B4: 8.4358	Sterimol/L: 20.1345

Surface and Volume Properties
Accessible surface: 663.894	Positive charged surface: 475.136	Negative charged surface: 188.758	Volume: 343.375
Hydrophobic surface: 593.656	Hydrophilic surface: 70.238

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.