MMsINC Database Search


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MMsINC code: MMs00547611

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(Cc1ccccc1C)c1ccc(cc1OC)C(=O)C

InChI:

InChI=1/C17H18O3/c1-12-6-4-5-7-15(12)11-20-16-9-8-14(13(2)18)10-17(16)19-3/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.795 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -4.03973	SlogP: 4.05162	Reactive groups: 0

Topological Properties
Globularity: 0.0118217	Sterimol/B1: 2.00043	Sterimol/B2: 2.37975	Sterimol/B3: 2.51285
Sterimol/B4: 8.48805	Sterimol/L: 15.7938

Surface and Volume Properties
Accessible surface: 526.782	Positive charged surface: 330.061	Negative charged surface: 196.72	Volume: 275.5
Hydrophobic surface: 476.966	Hydrophilic surface: 49.816

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