MMsINC Database Search


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MMsINC code: MMs01623777

Type: Neutral
Formula: C₂₂H₁₇NO₇

SMILES:

O1CCOc2c1cc(cc2)C(=O)COC(=O)c1cc2c(cc1)C(=O)N(CC=C)C2=O

InChI:

InChI=1/C22H17NO7/c1-2-7-23-20(25)15-5-3-14(10-16(15)21(23)26)22(27)30-12-17(24)13-4-6-18-19(11-13)29-9-8-28-18/h2-6,10-11H,1,7-9,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6368 kcal/mol

Physical Properties
Molecular Weight: 407.378 g/mol	logS: -5.16154	SlogP: 2.2795	Reactive groups: 0

Topological Properties
Globularity: 0.0110119	Sterimol/B1: 2.47758	Sterimol/B2: 3.20382	Sterimol/B3: 3.79518
Sterimol/B4: 5.56316	Sterimol/L: 23.1382

Surface and Volume Properties
Accessible surface: 678.799	Positive charged surface: 408.258	Negative charged surface: 270.541	Volume: 362.5
Hydrophobic surface: 450.316	Hydrophilic surface: 228.483

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.