MMsINC Database Search


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MMsINC code: MMs02379488

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O1C(OC)(c2c(c(ccc2C)C)C1=O)c1ccccc1

InChI:

InChI=1/C17H16O3/c1-11-9-10-12(2)15-14(11)16(18)20-17(15,19-3)13-7-5-4-6-8-13/h4-10H,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9992 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.80335	SlogP: 3.63284	Reactive groups: 0

Topological Properties
Globularity: 0.293135	Sterimol/B1: 3.6915	Sterimol/B2: 4.12013	Sterimol/B3: 5.5744
Sterimol/B4: 5.96523	Sterimol/L: 12.5684

Surface and Volume Properties
Accessible surface: 474.887	Positive charged surface: 291.285	Negative charged surface: 183.602	Volume: 262.375
Hydrophobic surface: 424.083	Hydrophilic surface: 50.804

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.