MMsINC Database Search


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MMsINC code: MMs02811602

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

Oc1ccc(cc1)CC(NC(=O)c1ccc(cc1)C)C(OC)=O

InChI:

InChI=1/C18H19NO4/c1-12-3-7-14(8-4-12)17(21)19-16(18(22)23-2)11-13-5-9-15(20)10-6-13/h3-10,16,20H,11H2,1-2H3,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.639 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.88052	SlogP: 2.21469	Reactive groups: 0

Topological Properties
Globularity: 0.104105	Sterimol/B1: 3.1138	Sterimol/B2: 4.26421	Sterimol/B3: 6.65756
Sterimol/B4: 6.99111	Sterimol/L: 14.2196

Surface and Volume Properties
Accessible surface: 583.745	Positive charged surface: 361.988	Negative charged surface: 221.757	Volume: 306.25
Hydrophobic surface: 472.521	Hydrophilic surface: 111.224

Pharmacophoric Properties
Hydrogen bond donors: 2	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.