MMsINC Database Search


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MMsINC code: MMs01356655

Type: Neutral
Formula: C₂₄H₂₅NO₄

SMILES:

O(CCCCC)c1ccc(cc1)C(OCC(=O)Nc1cc2c(cc1)cccc2)=O

InChI:

InChI=1/C24H25NO4/c1-2-3-6-15-28-22-13-10-19(11-14-22)24(27)29-17-23(26)25-21-12-9-18-7-4-5-8-20(18)16-21/h4-5,7-14,16H,2-3,6,15,17H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4119 kcal/mol

Physical Properties
Molecular Weight: 391.467 g/mol	logS: -7.25072	SlogP: 5.2043	Reactive groups: 0

Topological Properties
Globularity: 0.0127249	Sterimol/B1: 2.70119	Sterimol/B2: 2.83691	Sterimol/B3: 3.41885
Sterimol/B4: 9.56534	Sterimol/L: 22.3518

Surface and Volume Properties
Accessible surface: 747.064	Positive charged surface: 468.485	Negative charged surface: 267.573	Volume: 392.625
Hydrophobic surface: 634.668	Hydrophilic surface: 112.396

Pharmacophoric Properties
Hydrogen bond donors: 1	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.