MMsINC Database Search


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MMsINC code: MMs02326469

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

Oc1cc2c(cc1C(OCCCC)=O)cccc2

InChI:

InChI=1/C15H16O3/c1-2-3-8-18-15(17)13-9-11-6-4-5-7-12(11)10-14(13)16/h4-7,9-10,16H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.354 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -4.32674	SlogP: 3.5023	Reactive groups: 0

Topological Properties
Globularity: 0.0125698	Sterimol/B1: 2.39459	Sterimol/B2: 2.47164	Sterimol/B3: 3.6364
Sterimol/B4: 6.28253	Sterimol/L: 16.5409

Surface and Volume Properties
Accessible surface: 499.602	Positive charged surface: 319.392	Negative charged surface: 169.393	Volume: 245
Hydrophobic surface: 400.519	Hydrophilic surface: 99.083

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.