MMsINC Database Search


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MMsINC code: MMs00618771

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)NC(C)c1cc2OCCOc2cc1

InChI:

InChI=1/C17H16ClNO3/c1-11(19-17(20)12-2-5-14(18)6-3-12)13-4-7-15-16(10-13)22-9-8-21-15/h2-7,10-11H,8-9H2,1H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9507 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.61001	SlogP: 3.6977	Reactive groups: 0

Topological Properties
Globularity: 0.0614165	Sterimol/B1: 2.13496	Sterimol/B2: 2.40652	Sterimol/B3: 4.48359
Sterimol/B4: 7.0129	Sterimol/L: 17.2415

Surface and Volume Properties
Accessible surface: 557.252	Positive charged surface: 314.817	Negative charged surface: 242.435	Volume: 291.375
Hydrophobic surface: 483.842	Hydrophilic surface: 73.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.