MMsINC Database Search


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MMsINC code: MMs02230607

Type: Ionized
Formula: C₁₈H₁₂NO₃-

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)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3808 kcal/mol

Physical Properties
Molecular Weight: 290.298 g/mol	logS: -4.73204	SlogP: 2.1857	Reactive groups: 0

Topological Properties
Globularity: 0.118159	Sterimol/B1: 3.65055	Sterimol/B2: 3.80915	Sterimol/B3: 4.7731
Sterimol/B4: 6.3803	Sterimol/L: 13.7324

Surface and Volume Properties
Accessible surface: 493.43	Positive charged surface: 243.498	Negative charged surface: 241.456	Volume: 270.75
Hydrophobic surface: 379.902	Hydrophilic surface: 113.528

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

search links for this molecule:

Parent related molecule:

MMs02230606
NCID-ZINC01570199