MMsINC Database Search


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MMsINC code: MMs02396590

Type: Neutral
Formula: C₁₆H₁₈O₄

SMILES:

OC1(C2C3C(=O)C(=O)C(=CC3(C(C=C2C)C1=O)C)C)C

InChI:

InChI=1/C16H18O4/c1-7-5-9-14(19)16(4,20)10(7)11-13(18)12(17)8(2)6-15(9,11)3/h5-6,9-11,20H,1-4H3/t9-,10-,11-,15+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.44 kcal/mol

Physical Properties
Molecular Weight: 274.316 g/mol	logS: -2.05591	SlogP: 1.233	Reactive groups: 1

Topological Properties
Globularity: 0.284209	Sterimol/B1: 2.25676	Sterimol/B2: 3.86665	Sterimol/B3: 4.87689
Sterimol/B4: 6.95695	Sterimol/L: 11.7538

Surface and Volume Properties
Accessible surface: 453.671	Positive charged surface: 270.632	Negative charged surface: 183.039	Volume: 253.375
Hydrophobic surface: 274.51	Hydrophilic surface: 179.161

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.