MMsINC Database Search


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MMsINC code: MMs00587523

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O1c2c(cc3c(occ3C)c2)C(C)=C(CCC)C1=O

InChI:

InChI=1/C16H16O3/c1-4-5-11-10(3)13-6-12-9(2)8-18-14(12)7-15(13)19-16(11)17/h6-8H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2765 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -5.75459	SlogP: 4.23382	Reactive groups: 0

Topological Properties
Globularity: 0.033846	Sterimol/B1: 2.45953	Sterimol/B2: 3.26793	Sterimol/B3: 3.55367
Sterimol/B4: 5.56392	Sterimol/L: 15.0382

Surface and Volume Properties
Accessible surface: 481.924	Positive charged surface: 278.307	Negative charged surface: 198.012	Volume: 252.375
Hydrophobic surface: 391.074	Hydrophilic surface: 90.85

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.