MMsINC Database Search


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MMsINC code: MMs00427204

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1cc(cc(OCC)c1OC(C)C)C1Oc2c(cccc2)C(=O)N1

InChI:

InChI=1/C19H20ClNO4/c1-4-23-16-10-12(9-14(20)17(16)24-11(2)3)19-21-18(22)13-7-5-6-8-15(13)25-19/h5-11,19H,4H2,1-3H3,(H,21,22)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4355 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -5.19554	SlogP: 4.4424	Reactive groups: 0

Topological Properties
Globularity: 0.161946	Sterimol/B1: 2.49577	Sterimol/B2: 3.98182	Sterimol/B3: 4.92546
Sterimol/B4: 8.47077	Sterimol/L: 13.1435

Surface and Volume Properties
Accessible surface: 591.321	Positive charged surface: 358.592	Negative charged surface: 232.729	Volume: 333
Hydrophobic surface: 442.956	Hydrophilic surface: 148.365

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.