MMsINC Database Search


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MMsINC code: MMs01746114

Type: Ionized
Formula: C₁₇H₁₄NO₃-

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)[O-])C(C)c1ccccc1

InChI:

InChI=1/C17H15NO3/c1-11(12-6-3-2-4-7-12)18-10-13-8-5-9-14(17(20)21)15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3687 kcal/mol

Physical Properties
Molecular Weight: 280.303 g/mol	logS: -3.87238	SlogP: 2.129	Reactive groups: 0

Topological Properties
Globularity: 0.211654	Sterimol/B1: 2.2341	Sterimol/B2: 2.2751	Sterimol/B3: 5.73563
Sterimol/B4: 6.63412	Sterimol/L: 13.115

Surface and Volume Properties
Accessible surface: 500.308	Positive charged surface: 256.676	Negative charged surface: 243.631	Volume: 271.5
Hydrophobic surface: 373.447	Hydrophilic surface: 126.861

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs01746113
IBS-ZINC00524870