MMsINC Database Search


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MMsINC code: MMs02442841

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(NCC(O)CO)c2cc1

InChI:

InChI=1/C17H17ClN2O3/c1-23-12-3-5-15-14(7-12)17(19-8-11(22)9-21)13-4-2-10(18)6-16(13)20-15/h2-7,11,21-22H,8-9H2,1H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.446 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -3.99615	SlogP: 2.8151	Reactive groups: 0

Topological Properties
Globularity: 0.0532226	Sterimol/B1: 2.87896	Sterimol/B2: 3.11173	Sterimol/B3: 4.89773
Sterimol/B4: 9.12565	Sterimol/L: 12.9664

Surface and Volume Properties
Accessible surface: 567.063	Positive charged surface: 341.561	Negative charged surface: 215.741	Volume: 302.125
Hydrophobic surface: 421.449	Hydrophilic surface: 145.614

Pharmacophoric Properties
Hydrogen bond donors: 3	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.