MMsINC Database Search


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MMsINC code: MMs03377624

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C(=O)CN)c1ccccc1-c1ccccc1CCC(O)=O

InChI:

InChI=1/C17H17NO4/c18-11-17(21)22-15-8-4-3-7-14(15)13-6-2-1-5-12(13)9-10-16(19)20/h1-8H,9-11,18H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4486 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.76157	SlogP: 2.23487	Reactive groups: 0

Topological Properties
Globularity: 0.438782	Sterimol/B1: 2.50477	Sterimol/B2: 3.2672	Sterimol/B3: 5.79125
Sterimol/B4: 9.13411	Sterimol/L: 13.1906

Surface and Volume Properties
Accessible surface: 523.405	Positive charged surface: 330.28	Negative charged surface: 192.587	Volume: 286.625
Hydrophobic surface: 338.027	Hydrophilic surface: 185.378

Pharmacophoric Properties
Hydrogen bond donors: 3	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.