MMsINC Database Search


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MMsINC code: MMs01459888

Type: Neutral
Formula: C₂₅H₂₇NO₄

SMILES:

O(C(=O)c1ccccc1C(=O)c1ccc(cc1)C)CC(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C25H27NO4/c1-18-11-13-20(14-12-18)24(28)21-9-5-6-10-22(21)25(29)30-17-23(27)26-16-15-19-7-3-2-4-8-19/h5-7,9-14H,2-4,8,15-17H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1318 kcal/mol

Physical Properties
Molecular Weight: 405.494 g/mol	logS: -6.45326	SlogP: 4.38952	Reactive groups: 0

Topological Properties
Globularity: 0.0493591	Sterimol/B1: 2.22373	Sterimol/B2: 2.81478	Sterimol/B3: 5.1593
Sterimol/B4: 10.8906	Sterimol/L: 19.3152

Surface and Volume Properties
Accessible surface: 738.802	Positive charged surface: 482.107	Negative charged surface: 256.695	Volume: 403.5
Hydrophobic surface: 624.458	Hydrophilic surface: 114.344

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.