MMsINC Database Search


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MMsINC code: MMs01478768

Type: Neutral
Formula: C₂₅H₂₁NO₅

SMILES:

O(C(=O)c1ccccc1C(=O)c1ccccc1)C(C(=O)Nc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C25H21NO5/c1-16(27)18-12-14-20(15-13-18)26-24(29)17(2)31-25(30)22-11-7-6-10-21(22)23(28)19-8-4-3-5-9-19/h3-15,17H,1-2H3,(H,26,29)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.081 kcal/mol

Physical Properties
Molecular Weight: 415.445 g/mol	logS: -6.47533	SlogP: 4.3042	Reactive groups: 0

Topological Properties
Globularity: 0.143957	Sterimol/B1: 2.08972	Sterimol/B2: 4.92537	Sterimol/B3: 7.27181
Sterimol/B4: 7.38391	Sterimol/L: 18.111

Surface and Volume Properties
Accessible surface: 710.255	Positive charged surface: 380.571	Negative charged surface: 329.684	Volume: 396.25
Hydrophobic surface: 571.24	Hydrophilic surface: 139.015

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.