MMsINC Database Search


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MMsINC code: MMs02091312

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O1c2c(cccc2)C(=O)C(OC)C1c1ccc(O)cc1

InChI:

InChI=1/C16H14O4/c1-19-16-14(18)12-4-2-3-5-13(12)20-15(16)10-6-8-11(17)9-7-10/h2-9,15-17H,1H3/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1626 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.4376	SlogP: 2.8191	Reactive groups: 0

Topological Properties
Globularity: 0.0797893	Sterimol/B1: 2.24252	Sterimol/B2: 2.79435	Sterimol/B3: 4.22105
Sterimol/B4: 7.78262	Sterimol/L: 14.6908

Surface and Volume Properties
Accessible surface: 491.294	Positive charged surface: 311.969	Negative charged surface: 179.325	Volume: 254.375
Hydrophobic surface: 400.101	Hydrophilic surface: 91.193

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.