MMsINC Database Search


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MMsINC code: MMs03039647

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)COc1cc(ccc1)C(N)C(OCC)=O

InChI:

InChI=1/C17H18ClNO3/c1-2-21-17(20)16(19)13-4-3-5-15(10-13)22-11-12-6-8-14(18)9-7-12/h3-10,16H,2,11,19H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4865 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -4.33775	SlogP: 3.8438	Reactive groups: 0

Topological Properties
Globularity: 0.0757689	Sterimol/B1: 2.15046	Sterimol/B2: 3.49711	Sterimol/B3: 3.82318
Sterimol/B4: 8.376	Sterimol/L: 16.6718

Surface and Volume Properties
Accessible surface: 599.585	Positive charged surface: 335.718	Negative charged surface: 263.867	Volume: 302.125
Hydrophobic surface: 484.485	Hydrophilic surface: 115.1

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.