MMsINC Database Search


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MMsINC code: MMs00592081

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

O(C(=O)c1ccc(cc1)C)c1ccc(cc1)CCC

InChI:

InChI=1/C17H18O2/c1-3-4-14-7-11-16(12-8-14)19-17(18)15-9-5-13(2)6-10-15/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9946 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -5.47722	SlogP: 4.16669	Reactive groups: 0

Topological Properties
Globularity: 0.0326751	Sterimol/B1: 2.62107	Sterimol/B2: 3.39249	Sterimol/B3: 3.84953
Sterimol/B4: 3.85978	Sterimol/L: 18.2998

Surface and Volume Properties
Accessible surface: 536.413	Positive charged surface: 328.722	Negative charged surface: 207.691	Volume: 269.25
Hydrophobic surface: 482.562	Hydrophilic surface: 53.851

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.