MMsINC Database Search


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MMsINC code: MMs02180863

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C)c1cc2c(cc1OC)CCN(C(=O)C)C2Cc1ccc(O)cc1

InChI:

InChI=1/C20H23NO4/c1-13(22)21-9-8-15-11-19(24-2)20(25-3)12-17(15)18(21)10-14-4-6-16(23)7-5-14/h4-7,11-12,18,23H,8-10H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.785 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -3.18443	SlogP: 3.19324	Reactive groups: 0

Topological Properties
Globularity: 0.369004	Sterimol/B1: 2.94361	Sterimol/B2: 4.10097	Sterimol/B3: 5.66851
Sterimol/B4: 6.69663	Sterimol/L: 13.2955

Surface and Volume Properties
Accessible surface: 551.151	Positive charged surface: 420.167	Negative charged surface: 130.984	Volume: 326
Hydrophobic surface: 466.74	Hydrophilic surface: 84.411

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.