MMsINC Database Search


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MMsINC code: MMs02843178

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(C)c1c2c(cccc2)c(cc1)C(OC(=O)C)C=C

InChI:

InChI=1/C16H16O3/c1-4-15(19-11(2)17)14-9-10-16(18-3)13-8-6-5-7-12(13)14/h4-10,15H,1H2,2-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.21 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -4.19846	SlogP: 3.7341	Reactive groups: 0

Topological Properties
Globularity: 0.121651	Sterimol/B1: 2.19966	Sterimol/B2: 3.48991	Sterimol/B3: 5.96042
Sterimol/B4: 7.01832	Sterimol/L: 13.4285

Surface and Volume Properties
Accessible surface: 495.079	Positive charged surface: 295.708	Negative charged surface: 188.986	Volume: 258.125
Hydrophobic surface: 416.53	Hydrophilic surface: 78.549

Pharmacophoric Properties
Hydrogen bond donors: 0	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.