MMsINC Database Search


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MMsINC code: MMs02328690

Type: Neutral
Formula: C₁₆H₁₁NO₃

SMILES:

Oc1c2nc(cc(c2ccc1)C(O)=O)-c1ccccc1

InChI:

InChI=1/C16H11NO3/c18-14-8-4-7-11-12(16(19)20)9-13(17-15(11)14)10-5-2-1-3-6-10/h1-9,18H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5575 kcal/mol

Physical Properties
Molecular Weight: 265.268 g/mol	logS: -3.97605	SlogP: 3.3056	Reactive groups: 0

Topological Properties
Globularity: 0.00217508	Sterimol/B1: 2.13167	Sterimol/B2: 2.18178	Sterimol/B3: 4.74306
Sterimol/B4: 6.50529	Sterimol/L: 14.2118

Surface and Volume Properties
Accessible surface: 476.863	Positive charged surface: 250.351	Negative charged surface: 215.441	Volume: 243.625
Hydrophobic surface: 321.592	Hydrophilic surface: 155.271

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

MMs02328691
NCID-ZINC01698361