MMsINC Database Search


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MMsINC code: MMs00085737

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C)c1cc2CC(N(Cc2cc1OC)C(=O)c1ccccc1)(C)C

InChI:

InChI=1/C20H23NO3/c1-20(2)12-15-10-17(23-3)18(24-4)11-16(15)13-21(20)19(22)14-8-6-5-7-9-14/h5-11H,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.13 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.13197	SlogP: 3.94727	Reactive groups: 0

Topological Properties
Globularity: 0.118803	Sterimol/B1: 2.38917	Sterimol/B2: 3.60541	Sterimol/B3: 4.06951
Sterimol/B4: 9.74546	Sterimol/L: 15.7114

Surface and Volume Properties
Accessible surface: 564.547	Positive charged surface: 403.262	Negative charged surface: 161.286	Volume: 322.875
Hydrophobic surface: 494.778	Hydrophilic surface: 69.769

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.