MMsINC Database Search


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MMsINC code: MMs02765105

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1cc(cc(OC)c1OCc1ccccc1)C(=O)NCC

InChI:

InChI=1/C17H18ClNO3/c1-3-19-17(20)13-9-14(18)16(15(10-13)21-2)22-11-12-7-5-4-6-8-12/h4-10H,3,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9547 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -4.46117	SlogP: 3.9437	Reactive groups: 0

Topological Properties
Globularity: 0.0138929	Sterimol/B1: 2.68791	Sterimol/B2: 2.71864	Sterimol/B3: 3.12077
Sterimol/B4: 7.51682	Sterimol/L: 18.4796

Surface and Volume Properties
Accessible surface: 582.22	Positive charged surface: 357.734	Negative charged surface: 224.486	Volume: 303.375
Hydrophobic surface: 500.688	Hydrophilic surface: 81.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.