MMsINC Database Search


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MMsINC code: MMs00582751

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

Oc1ccc(cc1)CC(C(OC)=O)c1ccccc1

InChI:

InChI=1/C16H16O3/c1-19-16(18)15(13-5-3-2-4-6-13)11-12-7-9-14(17)10-8-12/h2-10,15,17H,11H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5556 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.17006	SlogP: 2.89147	Reactive groups: 0

Topological Properties
Globularity: 0.120087	Sterimol/B1: 2.05879	Sterimol/B2: 2.61704	Sterimol/B3: 4.61249
Sterimol/B4: 7.53644	Sterimol/L: 14.8864

Surface and Volume Properties
Accessible surface: 496.435	Positive charged surface: 323.321	Negative charged surface: 173.114	Volume: 255.25
Hydrophobic surface: 429.429	Hydrophilic surface: 67.006

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

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.