MMsINC Database Search


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MMsINC code: MMs02805325

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

Oc1ccc(cc1)C(NC(OCc1ccccc1)=O)C(O)=O

InChI:

InChI=1/C16H15NO5/c18-13-8-6-12(7-9-13)14(15(19)20)17-16(21)22-10-11-4-2-1-3-5-11/h1-9,14,18H,10H2,(H,17,21)(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8793 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -3.00962	SlogP: 2.8062	Reactive groups: 0

Topological Properties
Globularity: 0.0709012	Sterimol/B1: 3.13298	Sterimol/B2: 3.17157	Sterimol/B3: 3.94449
Sterimol/B4: 6.29053	Sterimol/L: 16.7846

Surface and Volume Properties
Accessible surface: 558.189	Positive charged surface: 314.415	Negative charged surface: 243.774	Volume: 276.5
Hydrophobic surface: 368.128	Hydrophilic surface: 190.061

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02805326
PUBCHEM-ZINC01435892