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MMsINC code: MMs02672541

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

OC(=O)c1ccccc1C(=O)C(Cc1ccccc1)C

InChI:

InChI=1/C17H16O3/c1-12(11-13-7-3-2-4-8-13)16(18)14-9-5-6-10-15(14)17(19)20/h2-10,12H,11H2,1H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1678 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -3.57225	SlogP: 3.44627	Reactive groups: 0

Topological Properties
Globularity: 0.0816167	Sterimol/B1: 2.24435	Sterimol/B2: 2.68622	Sterimol/B3: 4.32034
Sterimol/B4: 7.19917	Sterimol/L: 14.5154

Surface and Volume Properties
Accessible surface: 486.16	Positive charged surface: 272.118	Negative charged surface: 214.042	Volume: 265.875
Hydrophobic surface: 375.496	Hydrophilic surface: 110.664

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

MMs02672542
PUBCHEM-ZINC00393355