MMsINC Database Search


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MMsINC code: MMs02467275

Type: Neutral
Formula: C₁₄H₁₆O₃

SMILES:

O1C2C3(C(CC=CC3CC1=O)C(=CC2=O)C)C

InChI:

InChI=1/C14H16O3/c1-8-6-11(15)13-14(2)9(7-12(16)17-13)4-3-5-10(8)14/h3-4,6,9-10,13H,5,7H2,1-2H3/t9-,10-,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7256 kcal/mol

Physical Properties
Molecular Weight: 232.279 g/mol	logS: -1.98697	SlogP: 2.0295	Reactive groups: 1

Topological Properties
Globularity: 0.200452	Sterimol/B1: 2.90281	Sterimol/B2: 3.86996	Sterimol/B3: 5.01801
Sterimol/B4: 5.30955	Sterimol/L: 11.1184

Surface and Volume Properties
Accessible surface: 399.526	Positive charged surface: 233.09	Negative charged surface: 166.436	Volume: 220.625
Hydrophobic surface: 257.929	Hydrophilic surface: 141.597

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.