MMsINC Database Search


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MMsINC code: MMs02232858

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

Oc1cc2c3c(CC(CC(OCC)=O)C3=O)ccc2cc1

InChI:

InChI=1/C17H16O4/c1-2-21-15(19)8-12-7-11-4-3-10-5-6-13(18)9-14(10)16(11)17(12)20/h3-6,9,12,18H,2,7-8H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8829 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.76337	SlogP: 2.85357	Reactive groups: 1

Topological Properties
Globularity: 0.0411961	Sterimol/B1: 2.48936	Sterimol/B2: 4.17476	Sterimol/B3: 4.45115
Sterimol/B4: 6.13446	Sterimol/L: 15.6303

Surface and Volume Properties
Accessible surface: 522.086	Positive charged surface: 333.617	Negative charged surface: 176.282	Volume: 269.25
Hydrophobic surface: 394.413	Hydrophilic surface: 127.673

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.