MMsINC Database Search


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MMsINC code: MMs01580911

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1ccccc1COc1ccc(cc1OC)C(=O)NC1CC1

InChI:

InChI=1/C18H18ClNO3/c1-22-17-10-12(18(21)20-14-7-8-14)6-9-16(17)23-11-13-4-2-3-5-15(13)19/h2-6,9-10,14H,7-8,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9491 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -4.68634	SlogP: 4.0862	Reactive groups: 0

Topological Properties
Globularity: 0.0132553	Sterimol/B1: 2.30885	Sterimol/B2: 2.69214	Sterimol/B3: 2.94399
Sterimol/B4: 9.64802	Sterimol/L: 18.3714

Surface and Volume Properties
Accessible surface: 606.42	Positive charged surface: 352.758	Negative charged surface: 253.662	Volume: 310.5
Hydrophobic surface: 509.699	Hydrophilic surface: 96.721

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.