MMsINC Database Search


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MMsINC code: MMs02283658

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

O(C(=O)c1ccccc1C)CCOCCCC

InChI:

InChI=1/C14H20O3/c1-3-4-9-16-10-11-17-14(15)13-8-6-5-7-12(13)2/h5-8H,3-4,9-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8132 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -3.42737	SlogP: 2.96852	Reactive groups: 0

Topological Properties
Globularity: 0.0406469	Sterimol/B1: 2.59241	Sterimol/B2: 3.29968	Sterimol/B3: 4.06567
Sterimol/B4: 6.14759	Sterimol/L: 16.1695

Surface and Volume Properties
Accessible surface: 532.818	Positive charged surface: 382.273	Negative charged surface: 150.545	Volume: 251.625
Hydrophobic surface: 478.965	Hydrophilic surface: 53.853

Pharmacophoric Properties
Hydrogen bond donors: 0	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.