MMsINC Database Search


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MMsINC code: MMs01761338

Type: Neutral
Formula: C₁₉H₁₄O₄

SMILES:

O1c2c(C=C(\C=C\3/Oc4c(ccc(O)c4)C/3=O)C1C)cccc2

InChI:

InChI=1/C19H14O4/c1-11-13(8-12-4-2-3-5-16(12)22-11)9-18-19(21)15-7-6-14(20)10-17(15)23-18/h2-11,20H,1H3/b18-9-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.343 kcal/mol

Physical Properties
Molecular Weight: 306.317 g/mol	logS: -5.22838	SlogP: 3.7157	Reactive groups: 1

Topological Properties
Globularity: 0.0230784	Sterimol/B1: 2.03148	Sterimol/B2: 3.07145	Sterimol/B3: 3.89337
Sterimol/B4: 6.1142	Sterimol/L: 16.5427

Surface and Volume Properties
Accessible surface: 524.663	Positive charged surface: 296.837	Negative charged surface: 227.826	Volume: 284.5
Hydrophobic surface: 398.127	Hydrophilic surface: 126.536

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.