MMsINC Database Search


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MMsINC code: MMs00077577

Type: Ionized
Formula: C₁₂H₁₀NO₃-

SMILES:

O=C1c2cc(ccc2N(C=C1C(=O)[O-])C)C

InChI:

InChI=1/C12H11NO3/c1-7-3-4-10-8(5-7)11(14)9(12(15)16)6-13(10)2/h3-6H,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1525 kcal/mol

Physical Properties
Molecular Weight: 216.216 g/mol	logS: -2.77841	SlogP: 0.26132	Reactive groups: 1

Topological Properties
Globularity: 0.0275082	Sterimol/B1: 2.71022	Sterimol/B2: 2.85505	Sterimol/B3: 3.97901
Sterimol/B4: 5.21084	Sterimol/L: 12.2646

Surface and Volume Properties
Accessible surface: 407.922	Positive charged surface: 220.85	Negative charged surface: 187.072	Volume: 202.375
Hydrophobic surface: 279.869	Hydrophilic surface: 128.053

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00077576
ASINEX-ZINC00117364