MMsINC Database Search


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MMsINC code: MMs00333888

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(CCn1cc(c2c1cccc2)C(O)=O)c1ccccc1OC

InChI:

InChI=1/C18H17NO4/c1-22-16-8-4-5-9-17(16)23-11-10-19-12-14(18(20)21)13-6-2-3-7-15(13)19/h2-9,12H,10-11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2667 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -3.43329	SlogP: 3.6935	Reactive groups: 0

Topological Properties
Globularity: 0.111894	Sterimol/B1: 2.56813	Sterimol/B2: 5.24448	Sterimol/B3: 5.62345
Sterimol/B4: 6.91726	Sterimol/L: 15.5214

Surface and Volume Properties
Accessible surface: 576.308	Positive charged surface: 358.947	Negative charged surface: 211.376	Volume: 297.5
Hydrophobic surface: 455.241	Hydrophilic surface: 121.067

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00333889
ASINEX-ZINC04412589