MMsINC Database Search


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MMsINC code: MMs02787684

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C)c1ccc(OC)cc1C(=O)c1ccc(cc1)C(=O)NC(CC)C

InChI:

InChI=1/C20H23NO4/c1-5-13(2)21-20(23)15-8-6-14(7-9-15)19(22)17-12-16(24-3)10-11-18(17)25-4/h6-13H,5H2,1-4H3,(H,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9124 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.56077	SlogP: 3.4631	Reactive groups: 0

Topological Properties
Globularity: 0.14365	Sterimol/B1: 2.55677	Sterimol/B2: 4.70636	Sterimol/B3: 5.96253
Sterimol/B4: 7.56788	Sterimol/L: 16.9952

Surface and Volume Properties
Accessible surface: 632.318	Positive charged surface: 430.053	Negative charged surface: 202.265	Volume: 342.625
Hydrophobic surface: 513.641	Hydrophilic surface: 118.677

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.