MMsINC Database Search


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MMsINC code: MMs00333889

Type: Ionized
Formula: C₁₈H₁₆NO₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8294 kcal/mol

Physical Properties
Molecular Weight: 310.329 g/mol	logS: -3.69374	SlogP: 2.3588	Reactive groups: 0

Topological Properties
Globularity: 0.124624	Sterimol/B1: 2.48138	Sterimol/B2: 4.58563	Sterimol/B3: 5.68487
Sterimol/B4: 7.03359	Sterimol/L: 15.5692

Surface and Volume Properties
Accessible surface: 569.228	Positive charged surface: 337.734	Negative charged surface: 225.821	Volume: 298
Hydrophobic surface: 454.765	Hydrophilic surface: 114.463

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00333888
ASINEX-ZINC04412589