MMsINC Database Search


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MMsINC code: MMs02570437

Type: Neutral
Formula: C₂₃H₂₉NO₄

SMILES:

O(C(C(OCCCCC)=O)C)c1ccc(cc1)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C23H29NO4/c1-5-6-7-15-27-23(26)18(4)28-20-13-11-19(12-14-20)22(25)24-21-10-8-9-16(2)17(21)3/h8-14,18H,5-7,15H2,1-4H3,(H,24,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.426 kcal/mol

Physical Properties
Molecular Weight: 383.488 g/mol	logS: -6.33444	SlogP: 5.05644	Reactive groups: 0

Topological Properties
Globularity: 0.0223312	Sterimol/B1: 2.55177	Sterimol/B2: 3.2159	Sterimol/B3: 4.68169
Sterimol/B4: 7.21695	Sterimol/L: 23.4874

Surface and Volume Properties
Accessible surface: 744.477	Positive charged surface: 479.398	Negative charged surface: 265.078	Volume: 391.375
Hydrophobic surface: 626.705	Hydrophilic surface: 117.772

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.