MMsINC Database Search


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MMsINC code: MMs01898380

Type: Neutral
Formula: C₂₀H₂₇NO₃

SMILES:

O(CCCC)c1ccc(-n2c(C)c(C(OCC)=O)c(C)c2C)cc1

InChI:

InChI=1/C20H27NO3/c1-6-8-13-24-18-11-9-17(10-12-18)21-15(4)14(3)19(16(21)5)20(22)23-7-2/h9-12H,6-8,13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4157 kcal/mol

Physical Properties
Molecular Weight: 329.44 g/mol	logS: -4.13674	SlogP: 4.75816	Reactive groups: 0

Topological Properties
Globularity: 0.034145	Sterimol/B1: 3.62151	Sterimol/B2: 3.62683	Sterimol/B3: 3.8828
Sterimol/B4: 5.56693	Sterimol/L: 21.1184

Surface and Volume Properties
Accessible surface: 659.271	Positive charged surface: 446.705	Negative charged surface: 212.566	Volume: 349.25
Hydrophobic surface: 567.016	Hydrophilic surface: 92.255

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.