MMsINC Database Search


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MMsINC code: MMs01372784

Type: Neutral
Formula: C₂₄H₂₉NO₄

SMILES:

O(C(=O)CCC(=O)c1ccc(cc1)CCC)CC(=O)c1cc(n(CC=C)c1C)C

InChI:

InChI=1/C24H29NO4/c1-5-7-19-8-10-20(11-9-19)22(26)12-13-24(28)29-16-23(27)21-15-17(3)25(14-6-2)18(21)4/h6,8-11,15H,2,5,7,12-14,16H2,1,3-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.596 kcal/mol

Physical Properties
Molecular Weight: 395.499 g/mol	logS: -4.92565	SlogP: 4.89881	Reactive groups: 1

Topological Properties
Globularity: 0.0147735	Sterimol/B1: 3.20618	Sterimol/B2: 3.64737	Sterimol/B3: 3.74576
Sterimol/B4: 5.92235	Sterimol/L: 24.8939

Surface and Volume Properties
Accessible surface: 754.832	Positive charged surface: 469.636	Negative charged surface: 285.195	Volume: 407.625
Hydrophobic surface: 563.623	Hydrophilic surface: 191.209

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.