MMsINC Database Search


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MMsINC code: MMs03379672

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

OC12C(=CC=3C(CCC=3C)=C1C)C(=O)c1c(cc(O)cc1)C2=O

InChI:

InChI=1/C19H16O4/c1-9-3-5-12-10(2)19(23)16(8-14(9)12)17(21)13-6-4-11(20)7-15(13)18(19)22/h4,6-8,20,23H,3,5H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2638 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -4.16105	SlogP: 2.8691	Reactive groups: 1

Topological Properties
Globularity: 0.0722087	Sterimol/B1: 2.08436	Sterimol/B2: 2.80338	Sterimol/B3: 4.41101
Sterimol/B4: 7.39138	Sterimol/L: 14.5584

Surface and Volume Properties
Accessible surface: 513.696	Positive charged surface: 295.76	Negative charged surface: 212.27	Volume: 287
Hydrophobic surface: 368.969	Hydrophilic surface: 144.727

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.