MMsINC Database Search


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MMsINC code: MMs02144706

Type: Neutral
Formula: C₁₄H₂₁NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NC(CC)CO

InChI:

InChI=1/C14H21NO5/c1-5-10(8-16)15-14(17)9-6-11(18-2)13(20-4)12(7-9)19-3/h6-7,10,16H,5,8H2,1-4H3,(H,15,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0248 kcal/mol

Physical Properties
Molecular Weight: 283.324 g/mol	logS: -2.00859	SlogP: 1.2131	Reactive groups: 0

Topological Properties
Globularity: 0.117969	Sterimol/B1: 2.03868	Sterimol/B2: 5.52151	Sterimol/B3: 5.72117
Sterimol/B4: 6.47101	Sterimol/L: 14.3055

Surface and Volume Properties
Accessible surface: 540.339	Positive charged surface: 442.915	Negative charged surface: 97.4244	Volume: 274.875
Hydrophobic surface: 422.893	Hydrophilic surface: 117.446

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.