MMsINC Database Search


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MMsINC code: MMs00021050

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

O(C(C(=O)c1ccccc1)c1ccccc1)C(C)C

InChI:

InChI=1/C17H18O2/c1-13(2)19-17(15-11-7-4-8-12-15)16(18)14-9-5-3-6-10-14/h3-13,17H,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3574 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -4.25475	SlogP: 4.1311	Reactive groups: 0

Topological Properties
Globularity: 0.182002	Sterimol/B1: 3.28039	Sterimol/B2: 4.39149	Sterimol/B3: 4.77978
Sterimol/B4: 6.5084	Sterimol/L: 12.9378

Surface and Volume Properties
Accessible surface: 499.006	Positive charged surface: 288.997	Negative charged surface: 210.009	Volume: 265.75
Hydrophobic surface: 426.464	Hydrophilic surface: 72.542

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