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MMsINC code: MMs00446556

Type: Neutral
Formula: C₁₉H₁₄O₃

SMILES:

OC=1c2c3C(C(=O)C=1c1ccccc1)C(=O)CCc3ccc2

InChI:

InChI=1/C19H14O3/c20-14-10-9-12-7-4-8-13-15(12)17(14)19(22)16(18(13)21)11-5-2-1-3-6-11/h1-8,17,21H,9-10H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0027 kcal/mol

Physical Properties
Molecular Weight: 290.318 g/mol	logS: -4.10275	SlogP: 3.29447	Reactive groups: 1

Topological Properties
Globularity: 0.0640953	Sterimol/B1: 3.11889	Sterimol/B2: 3.2702	Sterimol/B3: 4.47876
Sterimol/B4: 5.3222	Sterimol/L: 14.3513

Surface and Volume Properties
Accessible surface: 488.971	Positive charged surface: 275.43	Negative charged surface: 213.541	Volume: 272.125
Hydrophobic surface: 403.458	Hydrophilic surface: 85.513

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00446557
AURORAFEINCHEMIE-ZINC00343942