MMsINC Database Search


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MMsINC code: MMs00799981

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O1c2cc(ccc2OC1)C(=O)NCCOc1ccc(cc1)C

InChI:

InChI=1/C17H17NO4/c1-12-2-5-14(6-3-12)20-9-8-18-17(19)13-4-7-15-16(10-13)22-11-21-15/h2-7,10H,8-9,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3834 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.80475	SlogP: 2.53252	Reactive groups: 0

Topological Properties
Globularity: 0.0317625	Sterimol/B1: 2.6113	Sterimol/B2: 2.91451	Sterimol/B3: 3.83742
Sterimol/B4: 6.31758	Sterimol/L: 18.7684

Surface and Volume Properties
Accessible surface: 568.975	Positive charged surface: 361.726	Negative charged surface: 207.249	Volume: 285.75
Hydrophobic surface: 468.394	Hydrophilic surface: 100.581

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: 1

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Ions/Tautomers related molecules: no related molecules available.