MMsINC Database Search


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MMsINC code: MMs00305180

Type: Neutral
Formula: C₂₀H₂₇NO₃

SMILES:

O1CCC(CC1(C)C)C(CCN1C(=O)CCC1=O)c1ccccc1

InChI:

InChI=1/C20H27NO3/c1-20(2)14-16(11-13-24-20)17(15-6-4-3-5-7-15)10-12-21-18(22)8-9-19(21)23/h3-7,16-17H,8-14H2,1-2H3/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5421 kcal/mol

Physical Properties
Molecular Weight: 329.44 g/mol	logS: -3.28858	SlogP: 3.5145	Reactive groups: 0

Topological Properties
Globularity: 0.155207	Sterimol/B1: 2.14768	Sterimol/B2: 3.36114	Sterimol/B3: 4.37643
Sterimol/B4: 10.3828	Sterimol/L: 13.9166

Surface and Volume Properties
Accessible surface: 586.584	Positive charged surface: 396.419	Negative charged surface: 190.164	Volume: 334.75
Hydrophobic surface: 465.695	Hydrophilic surface: 120.889

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.