MMsINC Database Search


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MMsINC code: MMs02703441

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)CC)c1ccc(OC)cc1

InChI:

InChI=1/C20H21NO3/c1-3-20(22)18-14-21(19-7-5-4-6-17(18)19)12-13-24-16-10-8-15(23-2)9-11-16/h4-11,14H,3,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7546 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -3.97793	SlogP: 4.588	Reactive groups: 0

Topological Properties
Globularity: 0.108635	Sterimol/B1: 2.51676	Sterimol/B2: 3.60055	Sterimol/B3: 4.9692
Sterimol/B4: 9.42878	Sterimol/L: 17.413

Surface and Volume Properties
Accessible surface: 617.958	Positive charged surface: 398.801	Negative charged surface: 212.618	Volume: 325.5
Hydrophobic surface: 542.432	Hydrophilic surface: 75.526

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.