MMsINC Database Search


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MMsINC code: MMs01874958

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

Oc1cc(O)c(cc1C(=O)Cc1ccccc1)CCC

InChI:

InChI=1/C17H18O3/c1-2-6-13-10-14(17(20)11-15(13)18)16(19)9-12-7-4-3-5-8-12/h3-5,7-8,10-11,18,20H,2,6,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8979 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -3.98617	SlogP: 3.47564	Reactive groups: 0

Topological Properties
Globularity: 0.0628893	Sterimol/B1: 2.28972	Sterimol/B2: 3.56829	Sterimol/B3: 3.73984
Sterimol/B4: 7.50444	Sterimol/L: 15.8747

Surface and Volume Properties
Accessible surface: 526.339	Positive charged surface: 334.355	Negative charged surface: 191.984	Volume: 273
Hydrophobic surface: 402.494	Hydrophilic surface: 123.845

Pharmacophoric Properties
Hydrogen bond donors: 2	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.