MMsINC Database Search


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MMsINC code: MMs00601256

Type: Neutral
Formula: C₁₄H₂₁NO₃

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)C(C)C

InChI:

InChI=1/C14H21NO3/c1-10(2)14(16)15-8-7-11-5-6-12(17-3)13(9-11)18-4/h5-6,9-10H,7-8H2,1-4H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3617 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -2.10414	SlogP: 2.01847	Reactive groups: 0

Topological Properties
Globularity: 0.0542768	Sterimol/B1: 2.21506	Sterimol/B2: 3.18679	Sterimol/B3: 4.60675
Sterimol/B4: 6.28307	Sterimol/L: 16.7233

Surface and Volume Properties
Accessible surface: 531.544	Positive charged surface: 407.386	Negative charged surface: 124.158	Volume: 260.625
Hydrophobic surface: 435.378	Hydrophilic surface: 96.166

Pharmacophoric Properties
Hydrogen bond donors: 1	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.