MMsINC Database Search


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MMsINC code: MMs02180279

Type: Neutral
Formula: C₁₈H₁₃O₃+

SMILES:

[o+]1c(cc(cc1-c1ccccc1)C(O)=O)-c1ccccc1

InChI:

InChI=1/C18H12O3/c19-18(20)15-11-16(13-7-3-1-4-8-13)21-17(12-15)14-9-5-2-6-10-14/h1-12H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1078 kcal/mol

Physical Properties
Molecular Weight: 277.299 g/mol	logS: -6.01754	SlogP: 4.5929	Reactive groups: 0

Topological Properties
Globularity: 4.88106e-07	Sterimol/B1: 2.09816	Sterimol/B2: 2.10209	Sterimol/B3: 3.53097
Sterimol/B4: 8.65944	Sterimol/L: 14.3092

Surface and Volume Properties
Accessible surface: 508.771	Positive charged surface: 242.831	Negative charged surface: 254.868	Volume: 266.125
Hydrophobic surface: 394.024	Hydrophilic surface: 114.747

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

MMs02180280
MDPI-ZINC03846803