MMsINC Database Search


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MMsINC code: MMs00829489

Type: Neutral
Formula: C₁₆H₁₁NO₃

SMILES:

Oc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0256 kcal/mol

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

Topological Properties
Globularity: 0.00174242	Sterimol/B1: 2.11739	Sterimol/B2: 2.27798	Sterimol/B3: 3.60854
Sterimol/B4: 7.17267	Sterimol/L: 14.1161

Surface and Volume Properties
Accessible surface: 473.859	Positive charged surface: 250.846	Negative charged surface: 212.177	Volume: 244.125
Hydrophobic surface: 315.148	Hydrophilic surface: 158.711

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

MMs00829490
CHEMDIV-ZINC00035885