MMsINC Database Search


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MMsINC code: MMs00210232

Type: Neutral
Formula: C₂₄H₂₇NO₄

SMILES:

O1CCC(CC1(C)C)(CCN1C(=O)c2c(cccc2)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C24H27NO4/c1-23(2)16-24(13-15-29-23,17-8-10-18(28-3)11-9-17)12-14-25-21(26)19-6-4-5-7-20(19)22(25)27/h4-11H,12-16H2,1-3H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.877 kcal/mol

Physical Properties
Molecular Weight: 393.483 g/mol	logS: -5.11481	SlogP: 4.2083	Reactive groups: 0

Topological Properties
Globularity: 0.146575	Sterimol/B1: 2.35109	Sterimol/B2: 2.39506	Sterimol/B3: 5.92954
Sterimol/B4: 9.87312	Sterimol/L: 16.6993

Surface and Volume Properties
Accessible surface: 627.924	Positive charged surface: 427.7	Negative charged surface: 200.224	Volume: 381.25
Hydrophobic surface: 524.395	Hydrophilic surface: 103.529

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.