MMsINC Database Search


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MMsINC code: MMs00587510

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O1c2c(cc3c(oc(C)c3C)c2C)C(C)=C(C)C1=O

InChI:

InChI=1/C16H16O3/c1-7-8(2)16(17)19-15-10(4)14-13(6-12(7)15)9(3)11(5)18-14/h6H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5253 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -5.19801	SlogP: 4.07046	Reactive groups: 0

Topological Properties
Globularity: 0.0211071	Sterimol/B1: 2.16624	Sterimol/B2: 2.50663	Sterimol/B3: 2.52649
Sterimol/B4: 7.5488	Sterimol/L: 14.0096

Surface and Volume Properties
Accessible surface: 481.021	Positive charged surface: 288.549	Negative charged surface: 186.628	Volume: 253.25
Hydrophobic surface: 423.292	Hydrophilic surface: 57.729

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.