MMsINC Database Search


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MMsINC code: MMs02147141

Type: Neutral
Formula: C₁₁H₁₄O₄

SMILES:

O(C)c1cccc(OC)c1C(OCC)=O

InChI:

InChI=1/C11H14O4/c1-4-15-11(12)10-8(13-2)6-5-7-9(10)14-3/h5-7H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9424 kcal/mol

Physical Properties
Molecular Weight: 210.229 g/mol	logS: -2.19458	SlogP: 1.8805	Reactive groups: 0

Topological Properties
Globularity: 0.0818471	Sterimol/B1: 2.09373	Sterimol/B2: 4.53138	Sterimol/B3: 5.93263
Sterimol/B4: 5.94409	Sterimol/L: 12.4127

Surface and Volume Properties
Accessible surface: 445.025	Positive charged surface: 334.683	Negative charged surface: 110.342	Volume: 204.625
Hydrophobic surface: 377.531	Hydrophilic surface: 67.494

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.