MMsINC Database Search


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MMsINC code: MMs02907486

Type: Neutral
Formula: C₂₄H₂₉NO₄

SMILES:

O(CCCC)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C24H29NO4/c1-5-8-15-29-20-13-14-22-21(16-20)23(24(26)28-7-3)17(4)25(22)18-9-11-19(12-10-18)27-6-2/h9-14,16H,5-8,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.516 kcal/mol

Physical Properties
Molecular Weight: 395.499 g/mol	logS: -5.88715	SlogP: 5.69322	Reactive groups: 0

Topological Properties
Globularity: 0.0383473	Sterimol/B1: 2.52135	Sterimol/B2: 3.57977	Sterimol/B3: 3.94444
Sterimol/B4: 12.9828	Sterimol/L: 19.7676

Surface and Volume Properties
Accessible surface: 758.006	Positive charged surface: 507.462	Negative charged surface: 244.853	Volume: 407
Hydrophobic surface: 638.61	Hydrophilic surface: 119.396

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.