MMsINC Database Search


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MMsINC code: MMs01664772

Type: Neutral
Formula: C₁₈H₁₂NO₃-

SMILES:

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

InChI:

InChI=1/C18H13NO3/c20-14-5-3-4-12(10-14)8-9-13-11-16(18(21)22)15-6-1-2-7-17(15)19-13/h1-11,20H,(H,21,22)/p-1/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5453 kcal/mol

Physical Properties
Molecular Weight: 290.298 g/mol	logS: -4.24152	SlogP: 2.4743	Reactive groups: 0

Topological Properties
Globularity: 0.0172482	Sterimol/B1: 2.71164	Sterimol/B2: 3.14661	Sterimol/B3: 3.52095
Sterimol/B4: 6.86785	Sterimol/L: 16.2691

Surface and Volume Properties
Accessible surface: 526.578	Positive charged surface: 253.687	Negative charged surface: 267.975	Volume: 274.75
Hydrophobic surface: 375.574	Hydrophilic surface: 151.004

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules

MMs01664773
ENAMINE-ZINC06508048