MMsINC Database Search


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MMsINC code: MMs01565289

Type: Neutral
Formula: C₁₈H₁₆ClNO₅

SMILES:

Clc1cc(NC(=O)COC(=O)c2cc3OCCOc3cc2)ccc1C

InChI:

InChI=1/C18H16ClNO5/c1-11-2-4-13(9-14(11)19)20-17(21)10-25-18(22)12-3-5-15-16(8-12)24-7-6-23-15/h2-5,8-9H,6-7,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8298 kcal/mol

Physical Properties
Molecular Weight: 361.781 g/mol	logS: -4.9074	SlogP: 3.21512	Reactive groups: 0

Topological Properties
Globularity: 0.0128003	Sterimol/B1: 2.56799	Sterimol/B2: 2.93143	Sterimol/B3: 3.33916
Sterimol/B4: 5.90454	Sterimol/L: 20.1514

Surface and Volume Properties
Accessible surface: 614.16	Positive charged surface: 369.107	Negative charged surface: 245.052	Volume: 318
Hydrophobic surface: 509.449	Hydrophilic surface: 104.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.