MMsINC Database Search


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MMsINC code: MMs00869943

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C(=O)c1cccnc1)c1ccc(cc1)C(OCCCC)=O

InChI:

InChI=1/C17H17NO4/c1-2-3-11-21-16(19)13-6-8-15(9-7-13)22-17(20)14-5-4-10-18-12-14/h4-10,12H,2-3,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0721 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.66673	SlogP: 3.2577	Reactive groups: 0

Topological Properties
Globularity: 0.025761	Sterimol/B1: 2.19098	Sterimol/B2: 3.31735	Sterimol/B3: 3.69303
Sterimol/B4: 5.55919	Sterimol/L: 20.9975

Surface and Volume Properties
Accessible surface: 587.025	Positive charged surface: 392.093	Negative charged surface: 194.932	Volume: 290.125
Hydrophobic surface: 477.132	Hydrophilic surface: 109.893

Pharmacophoric Properties
Hydrogen bond donors: 0	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.