MMsINC Database Search


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MMsINC code: MMs02874679

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(C(=O)c1ccccc1-c1ccccc1CCCO)C

InChI:

InChI=1/C17H18O3/c1-20-17(19)16-11-5-4-10-15(16)14-9-3-2-7-13(14)8-6-12-18/h2-5,7,9-11,18H,6,8,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8338 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -4.22725	SlogP: 3.06507	Reactive groups: 0

Topological Properties
Globularity: 0.754572	Sterimol/B1: 2.14039	Sterimol/B2: 2.25792	Sterimol/B3: 7.9805
Sterimol/B4: 9.2231	Sterimol/L: 11.7689

Surface and Volume Properties
Accessible surface: 505.25	Positive charged surface: 355.576	Negative charged surface: 148.367	Volume: 272.625
Hydrophobic surface: 434.509	Hydrophilic surface: 70.741

Pharmacophoric Properties
Hydrogen bond donors: 1	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.