MMsINC Database Search


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MMsINC code: MMs02891954

Type: Neutral
Formula: C₁₄H₁₀O₄

SMILES:

o1c(ccc1-c1occc1)-c1oc(cc1)C(=O)C

InChI:

InChI=1/C14H10O4/c1-9(15)10-4-5-13(17-10)14-7-6-12(18-14)11-3-2-8-16-11/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.611 kcal/mol

Physical Properties
Molecular Weight: 242.23 g/mol	logS: -5.37398	SlogP: 4.0022	Reactive groups: 0

Topological Properties
Globularity: 0.00353022	Sterimol/B1: 2.10105	Sterimol/B2: 2.51227	Sterimol/B3: 3.13046
Sterimol/B4: 5.41523	Sterimol/L: 16.0466

Surface and Volume Properties
Accessible surface: 474.786	Positive charged surface: 248.78	Negative charged surface: 226.006	Volume: 224.375
Hydrophobic surface: 418.62	Hydrophilic surface: 56.166

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.