MMsINC Database Search


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MMsINC code: MMs02874840

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

OC(=O)C(=O)Cc1ccccc1-c1ccccc1CC

InChI:

InChI=1/C17H16O3/c1-2-12-7-3-5-9-14(12)15-10-6-4-8-13(15)11-16(18)17(19)20/h3-10H,2,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4103 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -5.16262	SlogP: 3.11214	Reactive groups: 0

Topological Properties
Globularity: 0.429959	Sterimol/B1: 2.43406	Sterimol/B2: 3.14617	Sterimol/B3: 5.88977
Sterimol/B4: 6.9379	Sterimol/L: 11.7164

Surface and Volume Properties
Accessible surface: 489.986	Positive charged surface: 284.597	Negative charged surface: 205.11	Volume: 266.25
Hydrophobic surface: 346.712	Hydrophilic surface: 143.274

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

MMs02874841
PUBCHEM-ZINC02135466