MMsINC Database Search


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MMsINC code: MMs02664097

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(C(=O)C1CCCCC1)c1cc2cc(O)ccc2cc1

InChI:

InChI=1/C17H18O3/c18-15-8-6-12-7-9-16(11-14(12)10-15)20-17(19)13-4-2-1-3-5-13/h6-11,13,18H,1-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9647 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -5.10149	SlogP: 4.0311	Reactive groups: 0

Topological Properties
Globularity: 0.0505355	Sterimol/B1: 3.04644	Sterimol/B2: 3.17644	Sterimol/B3: 3.8524
Sterimol/B4: 5.23215	Sterimol/L: 16.4057

Surface and Volume Properties
Accessible surface: 508.562	Positive charged surface: 329.584	Negative charged surface: 168.161	Volume: 267
Hydrophobic surface: 429.389	Hydrophilic surface: 79.173

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.