MMsINC Database Search


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MMsINC code: MMs01442437

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

O1CCC(OC(=O)c2c3c(ccc2)cccc3)C1=O

InChI:

InChI=1/C15H12O4/c16-14(19-13-8-9-18-15(13)17)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13H,8-9H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2886 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -4.40327	SlogP: 2.3121	Reactive groups: 0

Topological Properties
Globularity: 0.0370816	Sterimol/B1: 3.24591	Sterimol/B2: 3.33084	Sterimol/B3: 4.02103
Sterimol/B4: 6.55907	Sterimol/L: 14.3641

Surface and Volume Properties
Accessible surface: 476.066	Positive charged surface: 267.237	Negative charged surface: 197.758	Volume: 235.25
Hydrophobic surface: 388.256	Hydrophilic surface: 87.81

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.