MMsINC Database Search


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MMsINC code: MMs02175521

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

O(C(=O)c1cc2c(cc1C(OC)=O)cccc2)C

InChI:

InChI=1/C14H12O4/c1-17-13(15)11-7-9-5-3-4-6-10(9)8-12(11)14(16)18-2/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8485 kcal/mol

Physical Properties
Molecular Weight: 244.246 g/mol	logS: -4.02622	SlogP: 2.413	Reactive groups: 0

Topological Properties
Globularity: 0.0214391	Sterimol/B1: 2.21441	Sterimol/B2: 2.29102	Sterimol/B3: 3.24675
Sterimol/B4: 9.20852	Sterimol/L: 12.3331

Surface and Volume Properties
Accessible surface: 467.733	Positive charged surface: 315.527	Negative charged surface: 141.282	Volume: 228.125
Hydrophobic surface: 408.377	Hydrophilic surface: 59.356

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.