MMsINC Database Search


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MMsINC code: MMs01037508

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

o1cc(c2cc(ccc12)C(C)C)CC(=O)Nc1ccccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8505 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -6.41641	SlogP: 4.74597	Reactive groups: 0

Topological Properties
Globularity: 0.126138	Sterimol/B1: 2.82831	Sterimol/B2: 3.34102	Sterimol/B3: 5.64611
Sterimol/B4: 8.053	Sterimol/L: 15.0702

Surface and Volume Properties
Accessible surface: 608.186	Positive charged surface: 402.696	Negative charged surface: 201.908	Volume: 325.625
Hydrophobic surface: 517.381	Hydrophilic surface: 90.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.