MMsINC Database Search


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MMsINC code: MMs02667764

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O1c2c(CC(O)C1c1ccc(OC)cc1)cccc2

InChI:

InChI=1/C16H16O3/c1-18-13-8-6-11(7-9-13)16-14(17)10-12-4-2-3-5-15(12)19-16/h2-9,14,16-17H,10H2,1H3/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1565 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.23487	SlogP: 2.82777	Reactive groups: 0

Topological Properties
Globularity: 0.0798698	Sterimol/B1: 3.36081	Sterimol/B2: 3.38752	Sterimol/B3: 3.98193
Sterimol/B4: 4.89194	Sterimol/L: 15.9387

Surface and Volume Properties
Accessible surface: 488.146	Positive charged surface: 329.619	Negative charged surface: 158.527	Volume: 250.75
Hydrophobic surface: 437.129	Hydrophilic surface: 51.017

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.