MMsINC Database Search


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MMsINC code: MMs00827338

Type: Neutral
Formula: C₁₉H₁₄O₃

SMILES:

O=C1c2c(cccc2)C(=O)C1=C(O)\C=C\c1ccc(cc1)C

InChI:

InChI=1/C19H14O3/c1-12-6-8-13(9-7-12)10-11-16(20)17-18(21)14-4-2-3-5-15(14)19(17)22/h2-11,20H,1H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1407 kcal/mol

Physical Properties
Molecular Weight: 290.318 g/mol	logS: -5.08067	SlogP: 3.89952	Reactive groups: 1

Topological Properties
Globularity: 0.00220889	Sterimol/B1: 2.10282	Sterimol/B2: 2.5121	Sterimol/B3: 2.99365
Sterimol/B4: 6.15381	Sterimol/L: 17.791

Surface and Volume Properties
Accessible surface: 537.158	Positive charged surface: 279.618	Negative charged surface: 257.54	Volume: 279.125
Hydrophobic surface: 435.974	Hydrophilic surface: 101.184

Pharmacophoric Properties
Hydrogen bond donors: 3	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.