MMsINC Database Search


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MMsINC code: MMs02792236

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(C(=O)c1cc(ccc1)-c1ccccc1COC)C

InChI:

InChI=1/C16H16O3/c1-18-11-14-6-3-4-9-15(14)12-7-5-8-13(10-12)16(17)19-2/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3447 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -4.30919	SlogP: 3.553	Reactive groups: 0

Topological Properties
Globularity: 0.0770084	Sterimol/B1: 2.01685	Sterimol/B2: 2.49217	Sterimol/B3: 4.60764
Sterimol/B4: 8.5844	Sterimol/L: 14.6955

Surface and Volume Properties
Accessible surface: 507.402	Positive charged surface: 348.34	Negative charged surface: 155.426	Volume: 259.75
Hydrophobic surface: 461.622	Hydrophilic surface: 45.78

Pharmacophoric Properties
Hydrogen bond donors: 0	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.