MMsINC Database Search


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MMsINC code: MMs02658177

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O1c2c(cc(C=O)c(O)c2C)CCC1c1ccccc1

InChI:

InChI=1/C17H16O3/c1-11-16(19)14(10-18)9-13-7-8-15(20-17(11)13)12-5-3-2-4-6-12/h2-6,9-10,15,19H,7-8H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7967 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -3.39343	SlogP: 3.67489	Reactive groups: 1

Topological Properties
Globularity: 0.066145	Sterimol/B1: 2.07539	Sterimol/B2: 3.18532	Sterimol/B3: 3.70056
Sterimol/B4: 7.12503	Sterimol/L: 15.1051

Surface and Volume Properties
Accessible surface: 492.598	Positive charged surface: 312.934	Negative charged surface: 179.664	Volume: 264.25
Hydrophobic surface: 394.548	Hydrophilic surface: 98.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.