MMsINC Database Search


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MMsINC code: MMs02332387

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

O(C(=O)C)c1cc(C(=O)C)c(O)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.033 kcal/mol

Physical Properties
Molecular Weight: 244.246 g/mol	logS: -3.5666	SlogP: 2.6733	Reactive groups: 0

Topological Properties
Globularity: 0.0455871	Sterimol/B1: 2.53367	Sterimol/B2: 3.43189	Sterimol/B3: 3.45397
Sterimol/B4: 7.85776	Sterimol/L: 11.6238

Surface and Volume Properties
Accessible surface: 445.193	Positive charged surface: 245.931	Negative charged surface: 190.59	Volume: 227.375
Hydrophobic surface: 335.194	Hydrophilic surface: 109.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.