MMsINC Database Search


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MMsINC code: MMs02469223

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O=C1C(CC(CC1C)C)C(=O)CC1CC(=O)NC1=O

InChI:

InChI=1/C14H19NO4/c1-7-3-8(2)13(18)10(4-7)11(16)5-9-6-12(17)15-14(9)19/h7-10H,3-6H2,1-2H3,(H,15,17,19)/t7-,8+,9-,10+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4245 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -1.90527	SlogP: 0.8596	Reactive groups: 1

Topological Properties
Globularity: 0.0824696	Sterimol/B1: 2.51003	Sterimol/B2: 3.47519	Sterimol/B3: 3.60711
Sterimol/B4: 6.95794	Sterimol/L: 14.6423

Surface and Volume Properties
Accessible surface: 485.303	Positive charged surface: 330.774	Negative charged surface: 154.529	Volume: 250.5
Hydrophobic surface: 288.23	Hydrophilic surface: 197.073

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02469224
NCID-ZINC05503476