MMsINC Database Search


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MMsINC code: MMs02456632

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O1C(C)C(O)C(NC(=O)c2ccccc2)CC1OC

InChI:

InChI=1/C14H19NO4/c1-9-13(16)11(8-12(18-2)19-9)15-14(17)10-6-4-3-5-7-10/h3-7,9,11-13,16H,8H2,1-2H3,(H,15,17)/t9-,11+,12+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0597 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -2.1723	SlogP: 0.9272	Reactive groups: 0

Topological Properties
Globularity: 0.0973829	Sterimol/B1: 2.11326	Sterimol/B2: 2.98664	Sterimol/B3: 4.86446
Sterimol/B4: 5.371	Sterimol/L: 15.1674

Surface and Volume Properties
Accessible surface: 502.574	Positive charged surface: 343.427	Negative charged surface: 159.146	Volume: 256.875
Hydrophobic surface: 390.959	Hydrophilic surface: 111.615

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.