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MMsINC code: MMs02230606

Type: Neutral
Formula: C₁₈H₁₃NO₃

SMILES:

O=C1n2c(c3c(cccc3)c2-c2ccccc2)C(C1)C(O)=O

InChI:

InChI=1/C18H13NO3/c20-15-10-14(18(21)22)17-13-9-5-4-8-12(13)16(19(15)17)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5513 kcal/mol

Physical Properties
Molecular Weight: 291.306 g/mol	logS: -4.47159	SlogP: 3.5204	Reactive groups: 0

Topological Properties
Globularity: 0.0796499	Sterimol/B1: 3.07746	Sterimol/B2: 3.21775	Sterimol/B3: 3.8866
Sterimol/B4: 7.03587	Sterimol/L: 13.9066

Surface and Volume Properties
Accessible surface: 498.45	Positive charged surface: 264.562	Negative charged surface: 224.921	Volume: 272.5
Hydrophobic surface: 373.548	Hydrophilic surface: 124.902

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02230607
NCID-ZINC01570199