MMsINC Database Search


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MMsINC code: MMs00103364

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

Oc1cc(N(C)C)ccc1C(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C16H15NO4/c1-17(2)10-7-8-13(14(18)9-10)15(19)11-5-3-4-6-12(11)16(20)21/h3-9,18H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2049 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -2.99255	SlogP: 2.3874	Reactive groups: 0

Topological Properties
Globularity: 0.150718	Sterimol/B1: 2.10314	Sterimol/B2: 3.67062	Sterimol/B3: 5.70186
Sterimol/B4: 7.03094	Sterimol/L: 14.4077

Surface and Volume Properties
Accessible surface: 503.256	Positive charged surface: 337.67	Negative charged surface: 165.586	Volume: 266.25
Hydrophobic surface: 362.931	Hydrophilic surface: 140.325

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

MMs00103365
ASINEX-ZINC00267019