MMsINC Database Search


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MMsINC code: MMs02875275

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(C(=O)c1ccccc1-c1cc(ccc1)CCCO)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7222 kcal/mol

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

Topological Properties
Globularity: 0.16752	Sterimol/B1: 2.00279	Sterimol/B2: 3.10306	Sterimol/B3: 5.65567
Sterimol/B4: 8.9899	Sterimol/L: 13.9692

Surface and Volume Properties
Accessible surface: 527.232	Positive charged surface: 374.835	Negative charged surface: 150.217	Volume: 273.5
Hydrophobic surface: 455.55	Hydrophilic surface: 71.682

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.