MMsINC Database Search


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MMsINC code: MMs02322285

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O(C(=O)c1cccc(C)c1C(=O)c1ccccc1)CC

InChI:

InChI=1/C17H16O3/c1-3-20-17(19)14-11-7-8-12(2)15(14)16(18)13-9-5-4-6-10-13/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3162 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.64055	SlogP: 3.40272	Reactive groups: 0

Topological Properties
Globularity: 0.145957	Sterimol/B1: 3.89948	Sterimol/B2: 4.17368	Sterimol/B3: 4.27317
Sterimol/B4: 7.10247	Sterimol/L: 12.4589

Surface and Volume Properties
Accessible surface: 514.7	Positive charged surface: 308.54	Negative charged surface: 206.16	Volume: 268.875
Hydrophobic surface: 447.29	Hydrophilic surface: 67.41

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.