MMsINC Database Search


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MMsINC code: MMs02687480

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C)c1ccc(cc1)-c1cc(ccc1)C(=O)NCCC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0984 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.88553	SlogP: 2.5667	Reactive groups: 0

Topological Properties
Globularity: 0.00546503	Sterimol/B1: 2.08259	Sterimol/B2: 2.37483	Sterimol/B3: 2.37802
Sterimol/B4: 7.47143	Sterimol/L: 19.6927

Surface and Volume Properties
Accessible surface: 565.025	Positive charged surface: 331.614	Negative charged surface: 222.34	Volume: 285.75
Hydrophobic surface: 412.113	Hydrophilic surface: 152.912

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

MMs02687481
PUBCHEM-ZINC00464613