MMsINC Database Search


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MMsINC code: MMs02598021

Type: Neutral
Formula: C₂₃H₂₉NO₄

SMILES:

O(CCCCCC)c1ccc(cc1)C(OC(C(=O)Nc1ccc(cc1)C)C)=O

InChI:

InChI=1/C23H29NO4/c1-4-5-6-7-16-27-21-14-10-19(11-15-21)23(26)28-18(3)22(25)24-20-12-8-17(2)9-13-20/h8-15,18H,4-7,16H2,1-3H3,(H,24,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7086 kcal/mol

Physical Properties
Molecular Weight: 383.488 g/mol	logS: -6.68919	SlogP: 5.13812	Reactive groups: 0

Topological Properties
Globularity: 0.0184195	Sterimol/B1: 3.40829	Sterimol/B2: 3.45754	Sterimol/B3: 3.77067
Sterimol/B4: 8.37022	Sterimol/L: 23.0837

Surface and Volume Properties
Accessible surface: 752.581	Positive charged surface: 491.866	Negative charged surface: 260.715	Volume: 395.5
Hydrophobic surface: 636.187	Hydrophilic surface: 116.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.