MMsINC Database Search


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MMsINC code: MMs02254773

Type: Neutral
Formula: C₁₉H₁₄O₃

SMILES:

OC(=O)c1c2c(ccc1C(=O)c1ccc(cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3272 kcal/mol

Physical Properties
Molecular Weight: 290.318 g/mol	logS: -5.77889	SlogP: 4.07742	Reactive groups: 0

Topological Properties
Globularity: 0.146742	Sterimol/B1: 2.35945	Sterimol/B2: 3.57135	Sterimol/B3: 5.09268
Sterimol/B4: 5.91278	Sterimol/L: 15.0789

Surface and Volume Properties
Accessible surface: 515.197	Positive charged surface: 266.969	Negative charged surface: 237.44	Volume: 280.5
Hydrophobic surface: 415.549	Hydrophilic surface: 99.648

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02254774
NCID-ZINC01601918