MMsINC Database Search


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MMsINC code: MMs02901948

Type: Neutral
Formula: C₁₅H₂₂O₃

SMILES:

Oc1ccc(cc1)C(OCC(CCCC)CC)=O

InChI:

InChI=1/C15H22O3/c1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13/h7-10,12,16H,3-6,11H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6046 kcal/mol

Physical Properties
Molecular Weight: 250.338 g/mol	logS: -4.19629	SlogP: 3.7654	Reactive groups: 0

Topological Properties
Globularity: 0.0387479	Sterimol/B1: 2.48368	Sterimol/B2: 3.69587	Sterimol/B3: 4.17892
Sterimol/B4: 4.56669	Sterimol/L: 17.7453

Surface and Volume Properties
Accessible surface: 518.999	Positive charged surface: 354.021	Negative charged surface: 164.978	Volume: 267.125
Hydrophobic surface: 393.375	Hydrophilic surface: 125.624

Pharmacophoric Properties
Hydrogen bond donors: 1	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.