MMsINC Database Search


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MMsINC code: MMs00696902

Type: Neutral
Formula: C₂₁H₂₇NO₄

SMILES:

O(CCCC)c1ccc(NC(=O)CCCOc2ccc(OC)cc2)cc1

InChI:

InChI=1/C21H27NO4/c1-3-4-15-25-19-9-7-17(8-10-19)22-21(23)6-5-16-26-20-13-11-18(24-2)12-14-20/h7-14H,3-6,15-16H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7679 kcal/mol

Physical Properties
Molecular Weight: 357.45 g/mol	logS: -4.66034	SlogP: 4.6718	Reactive groups: 0

Topological Properties
Globularity: 0.00843857	Sterimol/B1: 2.66575	Sterimol/B2: 3.30855	Sterimol/B3: 4.0863
Sterimol/B4: 4.22165	Sterimol/L: 26.3719

Surface and Volume Properties
Accessible surface: 716.649	Positive charged surface: 514.102	Negative charged surface: 202.547	Volume: 362.625
Hydrophobic surface: 628.271	Hydrophilic surface: 88.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.