MMsINC Database Search


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MMsINC code: MMs00019912

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

Oc1ccccc1CCC(OC)=O

InChI:

InChI=1/C10H12O3/c1-13-10(12)7-6-8-4-2-3-5-9(8)11/h2-5,11H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5111 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.34805	SlogP: 1.49777	Reactive groups: 1

Topological Properties
Globularity: 0.0572508	Sterimol/B1: 2.32358	Sterimol/B2: 3.3335	Sterimol/B3: 3.73681
Sterimol/B4: 4.07135	Sterimol/L: 13.4818

Surface and Volume Properties
Accessible surface: 392.242	Positive charged surface: 267.152	Negative charged surface: 125.091	Volume: 176.875
Hydrophobic surface: 306.773	Hydrophilic surface: 85.469

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.