MMsINC Database Search


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MMsINC code: MMs01557403

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(=O)c1cc(C)c(cc1)C)CC(=O)c1cc(n(c1C)C1CC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5712 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.33009	SlogP: 4.19188	Reactive groups: 0

Topological Properties
Globularity: 0.0129925	Sterimol/B1: 2.81078	Sterimol/B2: 2.89233	Sterimol/B3: 3.10878
Sterimol/B4: 6.24664	Sterimol/L: 19.3324

Surface and Volume Properties
Accessible surface: 614.55	Positive charged surface: 379.861	Negative charged surface: 234.689	Volume: 333.75
Hydrophobic surface: 511.625	Hydrophilic surface: 102.925

Pharmacophoric Properties
Hydrogen bond donors: 0	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.