MMsINC Database Search


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MMsINC code: MMs02701881

Type: Neutral
Formula: C₁₉H₁₈ClNO₃

SMILES:

Clc1cc(OCCn2cc(c3c2cccc3)C(OC)=O)ccc1C

InChI:

InChI=1/C19H18ClNO3/c1-13-7-8-14(11-17(13)20)24-10-9-21-12-16(19(22)23-2)15-5-3-4-6-18(15)21/h3-8,11-12H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.618 kcal/mol

Physical Properties
Molecular Weight: 343.81 g/mol	logS: -4.69	SlogP: 4.73512	Reactive groups: 0

Topological Properties
Globularity: 0.0888764	Sterimol/B1: 3.62403	Sterimol/B2: 5.19207	Sterimol/B3: 5.44655
Sterimol/B4: 6.84865	Sterimol/L: 17.1476

Surface and Volume Properties
Accessible surface: 616.891	Positive charged surface: 356.598	Negative charged surface: 254.259	Volume: 324.75
Hydrophobic surface: 558.023	Hydrophilic surface: 58.868

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.